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

C12H7Cl3N2O3 — CID 61398560

IUPAC2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(Cl)c1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H7Cl3N2O3/c13-7-3-5(1-2-6(7)12(19)20)16-11(18)9-4-8(14)10(15)17-9/h1-4,17H,(H,16,18)(H,19,20)
InChIKeyLNDOZBWQJBKHLK-UHFFFAOYSA-N
MW333.56 g/mol
LogP3.93
Rot. Bonds3

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

2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 61398560) has the molecular formula C12H7Cl3N2O3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
PubChem CID61398560
Molecular FormulaC12H7Cl3N2O3
Molecular Weight333.56 g/mol
Exact Mass331.95
IUPAC Name2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(Cl)c1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H7Cl3N2O3/c13-7-3-5(1-2-6(7)12(19)20)16-11(18)9-4-8(14)10(15)17-9/h1-4,17H,(H,16,18)(H,19,20)
InChIKeyLNDOZBWQJBKHLK-UHFFFAOYSA-N
XLogP3.93
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dichloro-N-(3-chloro-4-hydroxyphenyl)-1H-pyrrole-2-carboxamide
CID 64787518
2-chloro-4-[(4-hydroxybenzoyl)amino]benzoic acid
CID 61398494
N-(3-acetamidophenyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 31301489
N-(4-bromo-3-methylphenyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 31302300
2-chloro-4-[(4-phenylbenzoyl)amino]benzoic acid
CID 28668403
4,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-2-carboxamide
CID 37167618
2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid
CID 115410909
5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid
CID 60828597
4-[(2-bromobenzoyl)amino]-2-chlorobenzoic acid
CID 28667151
2-chloro-4-[(3-chlorobenzoyl)amino]benzoic acid
CID 28667452
2-chloro-4-[(4-fluoro-2-hydroxybenzoyl)amino]benzoic acid
CID 107013493
4-[(2-bromofuran-3-carbonyl)amino]-2-chlorobenzoic acid
CID 106850976

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid (CID 61398560) is 2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid is O=C(Nc1ccc(C(=O)O)c(Cl)c1)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is LNDOZBWQJBKHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2O3/c13-7-3-5(1-2-6(7)12(19)20)16-11(18)9-4-8(14)10(15)17-9/h1-4,17H,(H,16,18)(H,19,20).
What are the key properties of 2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 333.56 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 61398560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).