6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C14H15NO3 — CID 564519

IUPAC6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccccc1
InChIInChI=1S/C14H15NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-7,11-12H,8-9H2,(H,15,16)(H,17,18)
InChIKeyXKSLIJHVJSMXPT-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.29
Rot. Bonds3

About 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 564519) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID564519
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccccc1
InChIInChI=1S/C14H15NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-7,11-12H,8-9H2,(H,15,16)(H,17,18)
InChIKeyXKSLIJHVJSMXPT-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 564519) is 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1ccccc1.
What is the InChIKey of 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XKSLIJHVJSMXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-7,11-12H,8-9H2,(H,15,16)(H,17,18).
What are the key properties of 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 564519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).