4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid

C15H16N2O4 — CID 79191612

IUPAC4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)C(=O)NC2C=CC(C(=O)O)C2)cc1
InChIInChI=1S/C15H16N2O4/c1-9-2-5-11(6-3-9)16-13(18)14(19)17-12-7-4-10(8-12)15(20)21/h2-7,10,12H,8H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyMSTIDBSMKYGKCY-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.08
Rot. Bonds3

About 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79191612) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79191612
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)C(=O)NC2C=CC(C(=O)O)C2)cc1
InChIInChI=1S/C15H16N2O4/c1-9-2-5-11(6-3-9)16-13(18)14(19)17-12-7-4-10(8-12)15(20)21/h2-7,10,12H,8H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyMSTIDBSMKYGKCY-UHFFFAOYSA-N
XLogP1.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 79191612) is 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid is Cc1ccc(NC(=O)C(=O)NC2C=CC(C(=O)O)C2)cc1.
What is the InChIKey of 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is MSTIDBSMKYGKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-2-5-11(6-3-9)16-13(18)14(19)17-12-7-4-10(8-12)15(20)21/h2-7,10,12H,8H2,1H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylanilino)-2-oxoacetyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79191612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).