4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

C14H13N3O3 — CID 79216941

IUPAC4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)NC2C=CC(C(=O)O)C2)cc1
InChIInChI=1S/C14H13N3O3/c15-8-9-1-4-11(5-2-9)16-14(20)17-12-6-3-10(7-12)13(18)19/h1-6,10,12H,7H2,(H,18,19)(H2,16,17,20)
InChIKeyIHBBJTDYDJANIY-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.71
Rot. Bonds3

About 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216941) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216941
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)NC2C=CC(C(=O)O)C2)cc1
InChIInChI=1S/C14H13N3O3/c15-8-9-1-4-11(5-2-9)16-14(20)17-12-6-3-10(7-12)13(18)19/h1-6,10,12H,7H2,(H,18,19)(H2,16,17,20)
InChIKeyIHBBJTDYDJANIY-UHFFFAOYSA-N
XLogP1.71
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.71
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

4-[(3-bromo-4-methylphenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79215986
4-[(6-methoxy-3-pyridinyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79216088
4-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79210577
1-(4-cyanophenyl)-3-piperidin-4-ylurea
CID 43345800
1-(4-cyanophenyl)-3-(3-hydroxy-2,2-dimethylcyclobutyl)urea
CID 114631440
trans-(1R,2R)-1-N,2-N-bis(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 124628395
4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216812
1-(4-cyanophenyl)-3-(oxolan-2-yl)urea
CID 110706796
4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid
CID 79216257
4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191303
1-(4-cyanophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466933
1-(4-cyanophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466932

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79216941) is 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is N#Cc1ccc(NC(=O)NC2C=CC(C(=O)O)C2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is IHBBJTDYDJANIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-8-9-1-4-11(5-2-9)16-14(20)17-12-6-3-10(7-12)13(18)19/h1-6,10,12H,7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).