2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid

C14H16N2O3 — CID 113475836

IUPAC2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)NC2CC=CC2)c(C(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-9-6-7-12(11(8-9)13(17)18)16-14(19)15-10-4-2-3-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMEYYEKXEPXAMBP-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.53
Rot. Bonds3

About 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid

2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid (PubChem CID 113475836) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid
PubChem CID113475836
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)NC2CC=CC2)c(C(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-9-6-7-12(11(8-9)13(17)18)16-14(19)15-10-4-2-3-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMEYYEKXEPXAMBP-UHFFFAOYSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465498
5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223094
2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836
2-(cyclobutylcarbamoylamino)-5-hydroxybenzoic acid
CID 62416782
5-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61186634
5-methyl-2-(thiane-4-carbonylamino)benzoic acid
CID 120537831
2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
CID 63549498
1-(2-amino-4-methylphenyl)-3-cyclopropylurea
CID 62699288
5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 106330638
1-cycloheptyl-3-(2-fluoro-4-methylphenyl)urea
CID 47132817
1-cyclohexyl-3-(2-fluoro-4-methylphenyl)urea
CID 47103760
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465534

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid?
The IUPAC name of 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid (CID 113475836) is 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid?
The canonical SMILES for 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid is Cc1ccc(NC(=O)NC2CC=CC2)c(C(=O)O)c1.
What is the InChIKey of 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid?
The InChIKey is MEYYEKXEPXAMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-6-7-12(11(8-9)13(17)18)16-14(19)15-10-4-2-3-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid?
2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid is sourced from PubChem (CID 113475836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).