8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid

C16H8Cl2FN3O4 — CID 39234429

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(Cl)cc([N+](=O)[O-])cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H8Cl2FN3O4/c17-11-3-7(1-2-13(11)19)21-14-9-4-8(22(25)26)5-12(18)15(9)20-6-10(14)16(23)24/h1-6H,(H,20,21)(H,23,24)
InChIKeyORAGPVNICLJEQN-UHFFFAOYSA-N
MW396.16 g/mol
LogP5.03
Rot. Bonds4

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid

8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid (PubChem CID 39234429) has the molecular formula C16H8Cl2FN3O4 and a molecular weight of 396.16 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid
PubChem CID39234429
Molecular FormulaC16H8Cl2FN3O4
Molecular Weight396.16 g/mol
Exact Mass394.99
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(Cl)cc([N+](=O)[O-])cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H8Cl2FN3O4/c17-11-3-7(1-2-13(11)19)21-14-9-4-8(22(25)26)5-12(18)15(9)20-6-10(14)16(23)24/h1-6H,(H,20,21)(H,23,24)
InChIKeyORAGPVNICLJEQN-UHFFFAOYSA-N
XLogP5.03
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.16
LogP ≤ 55.03
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

2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid
CID 112577948
2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 107793335
2-chloro-N-(3-chloro-4-fluorophenyl)-5-nitropyridine-4-carboxamide
CID 103730763
4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid
CID 44561823
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate
CID 54721977
6,8-difluoro-4-(3-methylanilino)quinoline-3-carboxylic acid
CID 23239670
4-(4-chloroanilino)quinoline-3-carboxylic acid
CID 63537972
2-(3-chloro-4-fluoroanilino)-6-nitro-1,8-naphthyridine-3-carbonitrile
CID 22629123
3-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate
CID 54678751

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid (CID 39234429) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid is O=C(O)c1cnc2c(Cl)cc([N+](=O)[O-])cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid?
The InChIKey is ORAGPVNICLJEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2FN3O4/c17-11-3-7(1-2-13(11)19)21-14-9-4-8(22(25)26)5-12(18)15(9)20-6-10(14)16(23)24/h1-6H,(H,20,21)(H,23,24).
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid has a molecular weight of 396.16 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid is sourced from PubChem (CID 39234429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).