2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid

C12H13BrN2O3 — CID 123473480

IUPAC2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCN2)cc1Br
InChIInChI=1S/C12H13BrN2O3/c13-9-6-7(3-4-8(9)12(17)18)15-11(16)10-2-1-5-14-10/h3-4,6,10,14H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyFJZJWCGVYQJQLU-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.84
Rot. Bonds3

About 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid

2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid (PubChem CID 123473480) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid
PubChem CID123473480
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCN2)cc1Br
InChIInChI=1S/C12H13BrN2O3/c13-9-6-7(3-4-8(9)12(17)18)15-11(16)10-2-1-5-14-10/h3-4,6,10,14H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyFJZJWCGVYQJQLU-UHFFFAOYSA-N
XLogP1.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(piperidine-2-carbonylamino)benzoic acid
CID 115296363
4-(azepane-2-carbonylamino)-2-hydroxybenzoic acid
CID 64564014
N-(3-bromo-4-fluorophenyl)piperidine-2-carboxamide
CID 115733745
2-methyl-5-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 98566354
(2S)-N-(3-bromophenyl)pyrrolidine-2-carboxamide
CID 22691460
(2R)-N-(4-bromo-3-chlorophenyl)piperidine-2-carboxamide
CID 107620300
(2S)-N-(4-bromo-3-iodophenyl)piperidine-2-carboxamide
CID 113266605
N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide
CID 107620238
N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 18073046
N-[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 119321690
(2S)-N-(4-acetamidophenyl)pyrrolidine-2-carboxamide
CID 22691413
N-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 22034800

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid (CID 123473480) is 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)C2CCCN2)cc1Br.
What is the InChIKey of 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid?
The InChIKey is FJZJWCGVYQJQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-6-7(3-4-8(9)12(17)18)15-11(16)10-2-1-5-14-10/h3-4,6,10,14H,1-2,5H2,(H,15,16)(H,17,18).
What are the key properties of 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid?
2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid has a molecular weight of 313.15 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid is sourced from PubChem (CID 123473480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).