4-(2-oxoethyl)cyclohexane-1-carboxamide

C9H15NO2 — CID 87477686

IUPAC4-(2-oxoethyl)cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CC=O)CC1
InChIInChI=1S/C9H15NO2/c10-9(12)8-3-1-7(2-4-8)5-6-11/h6-8H,1-5H2,(H2,10,12)
InChIKeyVCSHNDYJNNVVRA-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.87
Rot. Bonds3

About 4-(2-oxoethyl)cyclohexane-1-carboxamide

4-(2-oxoethyl)cyclohexane-1-carboxamide (PubChem CID 87477686) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-(2-oxoethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxoethyl)cyclohexane-1-carboxamide
PubChem CID87477686
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-(2-oxoethyl)cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CC=O)CC1
InChIInChI=1S/C9H15NO2/c10-9(12)8-3-1-7(2-4-8)5-6-11/h6-8H,1-5H2,(H2,10,12)
InChIKeyVCSHNDYJNNVVRA-UHFFFAOYSA-N
XLogP0.87
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-oxoethyl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxoethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(2-oxoethyl)cyclohexane-1-carboxamide (CID 87477686) is 4-(2-oxoethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(2-oxoethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(2-oxoethyl)cyclohexane-1-carboxamide is NC(=O)C1CCC(CC=O)CC1.
What is the InChIKey of 4-(2-oxoethyl)cyclohexane-1-carboxamide?
The InChIKey is VCSHNDYJNNVVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c10-9(12)8-3-1-7(2-4-8)5-6-11/h6-8H,1-5H2,(H2,10,12).
What are the key properties of 4-(2-oxoethyl)cyclohexane-1-carboxamide?
4-(2-oxoethyl)cyclohexane-1-carboxamide has a molecular weight of 169.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxoethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 87477686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).