2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid

C12H7ClF2N2O3 — CID 62867657

IUPAC2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid
SMILESO=C(Nc1cc(F)c(F)cc1C(=O)O)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H7ClF2N2O3/c13-5-1-10(16-4-5)11(18)17-9-3-8(15)7(14)2-6(9)12(19)20/h1-4,16H,(H,17,18)(H,19,20)
InChIKeyGXLGBRKNKGSMRF-UHFFFAOYSA-N
MW300.65 g/mol
LogP2.90
Rot. Bonds3

About 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid

2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid (PubChem CID 62867657) has the molecular formula C12H7ClF2N2O3 and a molecular weight of 300.65 g/mol. Its IUPAC name is 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid
PubChem CID62867657
Molecular FormulaC12H7ClF2N2O3
Molecular Weight300.65 g/mol
Exact Mass300.01
IUPAC Name2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid
SMILESO=C(Nc1cc(F)c(F)cc1C(=O)O)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H7ClF2N2O3/c13-5-1-10(16-4-5)11(18)17-9-3-8(15)7(14)2-6(9)12(19)20/h1-4,16H,(H,17,18)(H,19,20)
InChIKeyGXLGBRKNKGSMRF-UHFFFAOYSA-N
XLogP2.90
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.65
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 55129854
2-[(5-chloropyrazine-2-carbonyl)amino]-4,5-difluorobenzoic acid
CID 107371511
3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741856
4-chloro-1H-pyrrole-2-carboxylic acid
CID 7130842
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
CID 81262734
4-chloro-N'-(4-chlorobenzoyl)-1H-pyrrole-2-carbohydrazide
CID 18106742
4-chloro-N-(4-chloro-3-hydroxyphenyl)-1H-pyrrole-2-carboxamide
CID 64787118
5-bromo-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 62072760
4,5-difluoro-2-hydrazinylbenzoic acid
CID 83235980
4-chloro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1H-pyrrole-2-carboxamide
CID 114491042
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4,5-difluorobenzoic acid
CID 62867660
4,5-difluoro-2-[(5-hydroxypyridine-3-carbonyl)amino]benzoic acid
CID 63851155

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid (CID 62867657) is 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid is O=C(Nc1cc(F)c(F)cc1C(=O)O)c1cc(Cl)c[nH]1.
What is the InChIKey of 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid?
The InChIKey is GXLGBRKNKGSMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N2O3/c13-5-1-10(16-4-5)11(18)17-9-3-8(15)7(14)2-6(9)12(19)20/h1-4,16H,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid?
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid has a molecular weight of 300.65 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 62867657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).