2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid

C14H15NO3 — CID 64766478

IUPAC2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)C2CC=CC2)c1C(=O)O
InChIInChI=1S/C14H15NO3/c1-9-5-4-8-11(12(9)14(17)18)15-13(16)10-6-2-3-7-10/h2-5,8,10H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPWSRPFNKCNSGPV-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.60
Rot. Bonds3

About 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid

2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid (PubChem CID 64766478) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid
PubChem CID64766478
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)C2CC=CC2)c1C(=O)O
InChIInChI=1S/C14H15NO3/c1-9-5-4-8-11(12(9)14(17)18)15-13(16)10-6-2-3-7-10/h2-5,8,10H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPWSRPFNKCNSGPV-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.60
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-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid
CID 64767259
2-acetamido-6-methylbenzoic acid
CID 2801400
2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid
CID 53360304
2-[(2-aminocyclopentanecarbonyl)amino]-6-methylbenzoic acid
CID 64851456
2-methyl-6-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
CID 65157289
N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800
N-(2-iodophenyl)cyclopent-3-ene-1-carboxamide
CID 64767364
N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119285186
cis-(1S,3R)-3-[(2-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 91900837
2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid
CID 3458834
2-(ethylamino)-6-methylbenzoic acid
CID 13478134
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-6-methylbenzoic acid
CID 114679454

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid?
The IUPAC name of 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid (CID 64766478) is 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid.
What is the SMILES notation for 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid?
The canonical SMILES for 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid is Cc1cccc(NC(=O)C2CC=CC2)c1C(=O)O.
What is the InChIKey of 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid?
The InChIKey is PWSRPFNKCNSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-5-4-8-11(12(9)14(17)18)15-13(16)10-6-2-3-7-10/h2-5,8,10H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid?
2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid is sourced from PubChem (CID 64766478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).