4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid

C12H8Br2N2O3 — CID 107812319

IUPAC4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C12H8Br2N2O3/c13-7-4-10(15-5-7)11(17)16-9-3-6(12(18)19)1-2-8(9)14/h1-5,15H,(H,16,17)(H,18,19)
InChIKeyNQUCNHODZCVZAC-UHFFFAOYSA-N
MW388.02 g/mol
LogP3.49
Rot. Bonds3

About 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid

4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 107812319) has the molecular formula C12H8Br2N2O3 and a molecular weight of 388.02 g/mol. Its IUPAC name is 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
PubChem CID107812319
Molecular FormulaC12H8Br2N2O3
Molecular Weight388.02 g/mol
Exact Mass385.89
IUPAC Name4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C12H8Br2N2O3/c13-7-4-10(15-5-7)11(17)16-9-3-6(12(18)19)1-2-8(9)14/h1-5,15H,(H,16,17)(H,18,19)
InChIKeyNQUCNHODZCVZAC-UHFFFAOYSA-N
XLogP3.49
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.02
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
5-bromo-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 62072760
4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid
CID 82830406
4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
CID 107812438
4-amino-N-(2,5-dibromophenyl)-1H-pyrrole-2-carboxamide
CID 54955471
4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 114003870
4-bromo-3-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 107812540
4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
CID 91673572
4-bromo-N-(2,4,5-trichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43410594
4-bromo-N-(2,4-dichlorophenyl)-1H-pyrrole-2-carboxamide
CID 36679405
4-bromo-N-(2,5-difluorophenyl)-1H-pyrrole-2-carboxamide
CID 43410581

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid (CID 107812319) is 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(Br)c(NC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is NQUCNHODZCVZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N2O3/c13-7-4-10(15-5-7)11(17)16-9-3-6(12(18)19)1-2-8(9)14/h1-5,15H,(H,16,17)(H,18,19).
What are the key properties of 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid?
4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 388.02 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107812319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).