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An-Ding
CAS: 439-14-5 | C16H13ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
439-14-5
Molecular Formula:
C16H13ClN2O
Molecular Weight:
284.74600000000004 g/mol
Names and Synonyms:
An-Ding
Diazemuls
Sonacon
Umbrium
Valeo
Assival
Relaminal
Sibazon
Horizon
Calmod
Sibazone
Winii
Diazepam
Trazepam
Diazepin
Tensium
2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-1-methyl-5-phenyl-
Dialar
7-Chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one
Wy 3467
Ro 5-2807
7-Chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2(1H)-one
Diazepam
Methyldiazepinone
Noan
Saromet
Valium
Methyldiazepinone (pharmaceutical)
1-Methyl-5-phenyl-7-chloro-1,3-dihydro-1H-1,4-benzodiazepin-2-one
7-Chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine
Duxen
Seduxen
Cercine
Faustan
1-Methyl-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one
7-Chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
LA 111
Apaurin
Apozepam
Atensine
Atilen
Bialzepam
Ceregulart
Eridan
Lembrol
Levium
Morosan
Paxate
Paxel
Relanium
Setonil
Stesolid
Stesolin
Tranimul
Vival
Vivol
Diacepan
Calmpose
Diapam
Calmocitene
Quievita
Ansiolisina
Diazepam-Lipuro
Valrelease
Org 2447
Aliseum
Nellium
Dupin
Diapine
Pomin
Vatran
Notense
Lovium
Amiprol
Simasedan
Jinpanfan
Benzopin
Disopam
Caudel
Doval
Valitran
Armonil
Betapam
Paxum
Desconet
D-Pam
Nixtensyn
Arzepam
Ortopsique
Diatran
Trankinon
Novazam
Nivalen
Apo-diazepam
Kratium 2
Dipaz
Drenian
Valaxona
Gubex
Ducene
Zepaxid
Ansiolin
Alboral
Diaquel
Placidox 2
Chuansuan
Propam
Gewacalm
Baogin
Reliver
Anxionil
Placidox 5
Azedipamin
Parzam
Vazen
Mandro
Desloneg
Anlin
Alupram
Dizac
Valiquid
Dialag
Diastat
Euphorin P
Tranquirit
Antenex
Placidox 10
Meval
Kratium
Diaceplex
Diapax
Plidan
Gradual
Nerozen
Sipam
Best
Centrazepam
Diazem
Dipezona
Paceum
Mentalium
Radizepam
DZP
Psychopax
Britazepam
Tranquil
Reposepan
Pax
Pacitran
Euphorin
Evacalm
Elcion CR
Neurolytril
Sedapam
Eurosan
Servizepam
Q-Pam
Tranquo-Tablinen
Mandrozep
Dipam
Tranquase
Solis
Unisedil
Lamra
Valium Injectable
Tranquo-Puren
NSC 77518
7-Chloro-1-methyl-5-phenyl-1,3-dihydrobenzo[e][1,4]diazepin-2-one
NSC 169897
Horizon (pharmaceutical)
Compaz
7-Chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Relium
Pamlin
7-Chloro-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
7-Chloro-1-methyl-5-phenyl-1H-1,4-benzodiazepin-2(3H)-one
Apzepam
Hexalid
Stedon
Identifiers:
SMILES:
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChI:
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 284.75 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3)C None | Legacy Database |
| cas-inchi | InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 132 °C None | Legacy Database |
| cas-name | Diazepam None | Legacy Database |
| LogP | 3.153800000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 284.74600000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 284.07164071600005 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 20 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.67 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 81.81000000000004 | RDKit |
