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Quinoclamine
CAS: 2797-51-5 | C10H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2797-51-5
Molecular Formula:
C10H6ClNO2
Molecular Mass:
207.62 g/mol
Names and Synonyms:
Quinoclamine
1,4-Naphthalenedione, 2-amino-3-chloro-
1,4-Naphthoquinone, 2-amino-3-chloro-
2-Amino-3-chloro-1,4-naphthalenedione
06K
06K50W
2-Amino-3-chloro-1,4-naphthoquinone
2-Chloro-3-amino-1,4-naphthoquinone
06K-Quinone
ACNQ
2-Amino-3-chloronaphthoquinone
ACN
3-Chloro-2-amino-1,4-naphthoquinone
Mogeton
Quinoclamine
NSC 3910
NSC 642009
2-Amino-3-chloro-1,4-dihydronaphthalene-1,4-dione
Identifiers:
SMILES:
NC1=C(Cl)C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2
Key Properties
Melting Point
199 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.62 g/mol | CAS Common Chemistry |
| 207.61599999999999 g/mol | RDKit | |
| 207.008706112 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Cl)=C(N)C(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OBLNWSCLAYSJJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | Quinoclamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 1.4747000000000001 | RDKit |
| Molar Refractivity | 52.1694 | RDKit |
