2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid

C15H16BrNO3 — CID 166289770

IUPAC2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid
SMILESC=CC1(NC(=O)c2ccc(C(=O)O)c(Br)c2)CCCC1
InChIInChI=1S/C15H16BrNO3/c1-2-15(7-3-4-8-15)17-13(18)10-5-6-11(14(19)20)12(16)9-10/h2,5-6,9H,1,3-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyZPNRHKRHPNAVKZ-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.38
Rot. Bonds4

About 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid

2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid (PubChem CID 166289770) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid
PubChem CID166289770
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid
SMILESC=CC1(NC(=O)c2ccc(C(=O)O)c(Br)c2)CCCC1
InChIInChI=1S/C15H16BrNO3/c1-2-15(7-3-4-8-15)17-13(18)10-5-6-11(14(19)20)12(16)9-10/h2,5-6,9H,1,3-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyZPNRHKRHPNAVKZ-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromoterephthalic acid;dihydrochloride
CID 175123722
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
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CID 107999496
2,4-dibromo-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 113356722
2,4-dibromobenzoic acid
CID 11896
2-bromoterephthalic acid;4-chlorophthalic acid
CID 70572370
3-bromo-N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 103707335
1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 107986460
3-bromo-4-methyl-N-[(1-methylcyclopentyl)methyl]benzamide
CID 81472478
2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid
CID 107281793
2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid
CID 123473480
3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide
CID 81457319

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid?
The IUPAC name of 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid (CID 166289770) is 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid is C=CC1(NC(=O)c2ccc(C(=O)O)c(Br)c2)CCCC1.
What is the InChIKey of 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid?
The InChIKey is ZPNRHKRHPNAVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-2-15(7-3-4-8-15)17-13(18)10-5-6-11(14(19)20)12(16)9-10/h2,5-6,9H,1,3-4,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid?
2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid has a molecular weight of 338.20 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid is sourced from PubChem (CID 166289770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).