4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid

C14H14ClNO3 — CID 79209119

IUPAC4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(C(=O)NC2C=CC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C14H14ClNO3/c1-8-2-3-9(7-12(8)15)13(17)16-11-5-4-10(6-11)14(18)19/h2-5,7,10-11H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyOPIWFJWHROLSRY-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.41
Rot. Bonds3

About 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209119) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79209119
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(C(=O)NC2C=CC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C14H14ClNO3/c1-8-2-3-9(7-12(8)15)13(17)16-11-5-4-10(6-11)14(18)19/h2-5,7,10-11H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyOPIWFJWHROLSRY-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.41
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

4-[(4-amino-3-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216940
4-[(3-chloro-4-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 82875478
4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 107997987
4-[(4-fluoro-3-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210093
4-[(3-chloro-4-methylphenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79216656
4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209097
(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid
CID 18657670
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
4-[(6-chloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209667
4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209780
4-[(2-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209654
4-[(3-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209105

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79209119) is 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid is Cc1ccc(C(=O)NC2C=CC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is OPIWFJWHROLSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8-2-3-9(7-12(8)15)13(17)16-11-5-4-10(6-11)14(18)19/h2-5,7,10-11H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).