4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid

C13H9BrClFN2O3 — CID 90767040

IUPAC4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)c(CCl)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrClFN2O3/c14-6-1-2-10(9(16)3-6)18-11-7(4-15)12(19)17-5-8(11)13(20)21/h1-3,5H,4H2,(H,20,21)(H2,17,18,19)
InChIKeyAMTWLZZUWXJOES-UHFFFAOYSA-N
MW375.58 g/mol
LogP3.46
Rot. Bonds4

About 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid

4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 90767040) has the molecular formula C13H9BrClFN2O3 and a molecular weight of 375.58 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID90767040
Molecular FormulaC13H9BrClFN2O3
Molecular Weight375.58 g/mol
Exact Mass373.95
IUPAC Name4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)c(CCl)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrClFN2O3/c14-6-1-2-10(9(16)3-6)18-11-7(4-15)12(19)17-5-8(11)13(20)21/h1-3,5H,4H2,(H,20,21)(H2,17,18,19)
InChIKeyAMTWLZZUWXJOES-UHFFFAOYSA-N
XLogP3.46
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
4-(2-fluoro-4-iodoanilino)-5-methyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 174235320
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
CID 25051236
4-(4-bromo-2-fluoroanilino)-N-(1-cyclopropylethyl)-5-fluoro-6-oxo-1H-pyridine-3-carboxamide
CID 69488407
6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
CID 21114208
4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide
CID 87855275
4-bromo-2-(2,4-difluoroanilino)benzoic acid
CID 139804641
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid
CID 67083711
8-(4-bromo-2-fluoroanilino)imidazo[1,5-a]pyridine-7-carboxylic acid
CID 68649878
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
CID 62073266

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid (CID 90767040) is 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c[nH]c(=O)c(CCl)c1Nc1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is AMTWLZZUWXJOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O3/c14-6-1-2-10(9(16)3-6)18-11-7(4-15)12(19)17-5-8(11)13(20)21/h1-3,5H,4H2,(H,20,21)(H2,17,18,19).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 375.58 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 90767040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).