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An-Ding

CAS: 439-14-5 | C16H13ClN2O

2D Structure

3D Structure

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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.

External Resources

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

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