6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid

C12H7ClFN3O4 — CID 114403831

IUPAC6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C12H7ClFN3O4/c13-7-2-1-6(5-8(7)14)15-11-10(17(20)21)4-3-9(16-11)12(18)19/h1-5H,(H,15,16)(H,18,19)
InChIKeyGBBXMLFCVLTEFQ-UHFFFAOYSA-N
MW311.66 g/mol
LogP3.22
Rot. Bonds4

About 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid

6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid (PubChem CID 114403831) has the molecular formula C12H7ClFN3O4 and a molecular weight of 311.66 g/mol. Its IUPAC name is 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid
PubChem CID114403831
Molecular FormulaC12H7ClFN3O4
Molecular Weight311.66 g/mol
Exact Mass311.01
IUPAC Name6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C12H7ClFN3O4/c13-7-2-1-6(5-8(7)14)15-11-10(17(20)21)4-3-9(16-11)12(18)19/h1-5H,(H,15,16)(H,18,19)
InChIKeyGBBXMLFCVLTEFQ-UHFFFAOYSA-N
XLogP3.22
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.66
LogP ≤ 53.22
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

6-(4-chloro-3-fluoroanilino)pyridine-2-carboxylic acid
CID 62240911
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497
6-(2,3-dichloroanilino)-5-nitropyridine-2-carboxylic acid
CID 114403546
6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114404275
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
6-chloro-N-(3-fluoro-4-piperidin-1-ylphenyl)-3-nitropyridin-2-amine
CID 88545924
6-(2-iodoanilino)-5-nitropyridine-2-carboxylic acid
CID 114403569
6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
2-N-(3-bromo-4-chlorophenyl)-3-nitropyridine-2,6-diamine
CID 80855442
6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114403481
methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate
CID 172532230

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid (CID 114403831) is 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid?
The InChIKey is GBBXMLFCVLTEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O4/c13-7-2-1-6(5-8(7)14)15-11-10(17(20)21)4-3-9(16-11)12(18)19/h1-5H,(H,15,16)(H,18,19).
What are the key properties of 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid?
6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid has a molecular weight of 311.66 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).