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Molecule
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
Identifiers
CAS Registry Number
2797-51-5
SMILES
NC1=C(Cl)C(=O)c2ccccc2C1=O
InChI Key
OBLNWSCLAYSJJR-UHFFFAOYSA-N
InChI
InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2
Names and Synonyms
- Quinoclamine Common Name
- 1,4-Naphthalenedione, 2-amino-3-chloro- Synonym
- 1,4-Naphthoquinone, 2-amino-3-chloro- Synonym
- 2-Amino-3-chloro-1,4-naphthalenedione Synonym
- 06K Synonym
- 06K50W Synonym
- 2-Amino-3-chloro-1,4-naphthoquinone Synonym
- 2-Chloro-3-amino-1,4-naphthoquinone Synonym
- 06K-Quinone Synonym
- ACNQ Synonym
- 2-Amino-3-chloronaphthoquinone Synonym
- ACN Synonym
- 3-Chloro-2-amino-1,4-naphthoquinone Synonym
- Mogeton Synonym
- Quinoclamine Synonym
- NSC 3910 Synonym
- NSC 642009 Synonym
- 2-Amino-3-chloro-1,4-dihydronaphthalene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.62 g/mol | CAS Common Chemistry |
| 207.61599999999999 g/mol | RDKit | |
| 207.616 g/mol | RDKit | |
| 207.613 g/mol | chempirical lib | |
| 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 |
| 60.16 Ų | RDKit | |
| LogP | 1.4747000000000001 | RDKit |
| 1.4747 | RDKit | |
| Molar Refractivity | 52.1694 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.008706112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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
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MW = 207.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6ClNO2.
