5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid

C14H17BrN2O3 — CID 114548823

IUPAC5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1CCC(NC(=O)Nc2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-8-2-4-10(6-8)16-14(20)17-12-5-3-9(15)7-11(12)13(18)19/h3,5,7-8,10H,2,4,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGSBYDHAHSGTCKL-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.46
Rot. Bonds3

About 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid

5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid (PubChem CID 114548823) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
PubChem CID114548823
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1CCC(NC(=O)Nc2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-8-2-4-10(6-8)16-14(20)17-12-5-3-9(15)7-11(12)13(18)19/h3,5,7-8,10H,2,4,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGSBYDHAHSGTCKL-UHFFFAOYSA-N
XLogP3.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548882
5-bromo-2-methyl-N-(3-methylcyclopentyl)benzamide
CID 114546768
3-[(4-bromo-2-ethylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81289601
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid
CID 62075053
2-chloro-4-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548831
5-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61186634
2-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467363
5-bromo-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074188
3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548806
5-bromo-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074006
2-(cyclobutylcarbamoylamino)-5-hydroxybenzoic acid
CID 62416782

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid (CID 114548823) is 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid is CC1CCC(NC(=O)Nc2ccc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid?
The InChIKey is GSBYDHAHSGTCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-2-4-10(6-8)16-14(20)17-12-5-3-9(15)7-11(12)13(18)19/h3,5,7-8,10H,2,4,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid?
5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 114548823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).