4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid

C14H13BrN2O3 — CID 60915841

IUPAC4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)n1C
InChIInChI=1S/C14H13BrN2O3/c1-8-3-6-12(17(8)2)13(18)16-11-7-9(15)4-5-10(11)14(19)20/h3-7H,1-2H3,(H,16,18)(H,19,20)
InChIKeyKZWQZZMNSBXSQD-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.05
Rot. Bonds3

About 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid

4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 60915841) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
PubChem CID60915841
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)n1C
InChIInChI=1S/C14H13BrN2O3/c1-8-3-6-12(17(8)2)13(18)16-11-7-9(15)4-5-10(11)14(19)20/h3-7H,1-2H3,(H,16,18)(H,19,20)
InChIKeyKZWQZZMNSBXSQD-UHFFFAOYSA-N
XLogP3.05
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-fluorobenzoic acid
CID 28791303
4-bromo-3-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
CID 107812550
4-bromo-2-[(2-chloro-4-methylbenzoyl)amino]benzoic acid
CID 106860507
5-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-fluorobenzoic acid
CID 60750145
4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 54933050
4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 54933005
4-bromo-2-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729310
4-bromo-2-[(2,4-difluorobenzoyl)amino]benzoic acid
CID 60917051
4-bromo-2-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638178
4-bromo-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674764
4-bromo-2-(furan-3-carbonylamino)benzoic acid
CID 54932571
4-bromo-2-(methylamino)benzoic acid
CID 13384102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid (CID 60915841) is 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)n1C.
What is the InChIKey of 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is KZWQZZMNSBXSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8-3-6-12(17(8)2)13(18)16-11-7-9(15)4-5-10(11)14(19)20/h3-7H,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid?
4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 337.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 60915841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).