2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid

C13H13ClN2O3 — CID 79207584

IUPAC2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid
SMILESNC1C=CC(C(=O)Nc2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C13H13ClN2O3/c14-8-2-4-10(13(18)19)11(6-8)16-12(17)7-1-3-9(15)5-7/h1-4,6-7,9H,5,15H2,(H,16,17)(H,18,19)
InChIKeyQEPHBDSNJJSMJC-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.88
Rot. Bonds3

About 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid

2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid (PubChem CID 79207584) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid
PubChem CID79207584
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid
SMILESNC1C=CC(C(=O)Nc2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C13H13ClN2O3/c14-8-2-4-10(13(18)19)11(6-8)16-12(17)7-1-3-9(15)5-7/h1-4,6-7,9H,5,15H2,(H,16,17)(H,18,19)
InChIKeyQEPHBDSNJJSMJC-UHFFFAOYSA-N
XLogP1.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid
CID 79207142
4-amino-N-(2-bromo-4-chlorophenyl)cyclopent-2-ene-1-carboxamide
CID 81263521
4-amino-N-(5-chloro-2-cyanophenyl)cyclopent-2-ene-1-carboxamide
CID 79211095
4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid
CID 79208389
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-5-methoxybenzoic acid
CID 115411484
2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid
CID 63046093
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-6-chlorobenzoic acid
CID 79208298
2-[(4-aminooxolane-3-carbonyl)amino]-4-chlorobenzoic acid
CID 66237669
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid
CID 79511933
4-amino-N-(3,4-dichlorophenyl)cyclopent-2-ene-1-carboxamide
CID 79210508
4-amino-N-(3-chloro-4-methylphenyl)cyclopent-2-ene-1-carboxamide
CID 79211066
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79207710

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid (CID 79207584) is 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid is NC1C=CC(C(=O)Nc2cc(Cl)ccc2C(=O)O)C1.
What is the InChIKey of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid?
The InChIKey is QEPHBDSNJJSMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-8-2-4-10(13(18)19)11(6-8)16-12(17)7-1-3-9(15)5-7/h1-4,6-7,9H,5,15H2,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid?
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid has a molecular weight of 280.71 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid is sourced from PubChem (CID 79207584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).