3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one

C17H10BrCl2N3O4 — CID 25013877

IUPAC3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2ccc(Br)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O
InChIInChI=1S/C17H10BrCl2N3O4/c1-7(24)14-16(25)10-5-9(19)6-13(23(26)27)15(10)22-17(14)21-12-3-2-8(18)4-11(12)20/h2-6H,1H3,(H2,21,22,25)
InChIKeyNXHZPUMWAAWNAN-UHFFFAOYSA-N
MW471.09 g/mol
LogP5.45
Rot. Bonds4

About 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one

3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one (PubChem CID 25013877) has the molecular formula C17H10BrCl2N3O4 and a molecular weight of 471.09 g/mol. Its IUPAC name is 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one
PubChem CID25013877
Molecular FormulaC17H10BrCl2N3O4
Molecular Weight471.09 g/mol
Exact Mass468.92
IUPAC Name3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2ccc(Br)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O
InChIInChI=1S/C17H10BrCl2N3O4/c1-7(24)14-16(25)10-5-9(19)6-13(23(26)27)15(10)22-17(14)21-12-3-2-8(18)4-11(12)20/h2-6H,1H3,(H2,21,22,25)
InChIKeyNXHZPUMWAAWNAN-UHFFFAOYSA-N
XLogP5.45
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.09
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one
CID 70681074
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
6-bromo-N-(2-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine
CID 66870484
2-N-(4-bromo-2-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80772257
N-(4-bromo-2-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 17311397
3-acetyl-8-chloro-5-fluoro-2-(3-fluoroanilino)-1H-quinolin-4-one
CID 25014061
3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one
CID 163803980
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
3-acetyl-2-[3,5-bis(trifluoromethyl)anilino]-8-chloro-5-fluoro-1H-quinolin-4-one;8-chloro-3-(cyclopropanecarbonyl)-2-(3,5-dichloroanilino)-5-nitro-1H-quinolin-4-one;8-chloro-2-(2,3-dichloroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one;8-chloro-2-(3,5-dichloroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one
CID 159513679
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
CID 82955573
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one (CID 25013877) is 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one is CC(=O)c1c(Nc2ccc(Br)cc2Cl)[nH]c2c([N+](=O)[O-])cc(Cl)cc2c1=O.
What is the InChIKey of 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one?
The InChIKey is NXHZPUMWAAWNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2N3O4/c1-7(24)14-16(25)10-5-9(19)6-13(23(26)27)15(10)22-17(14)21-12-3-2-8(18)4-11(12)20/h2-6H,1H3,(H2,21,22,25).
What are the key properties of 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one?
3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one has a molecular weight of 471.09 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one is sourced from PubChem (CID 25013877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).