1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone

C10H13NO — CID 129215798

IUPAC1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone
SMILES[H]/N=C(\C)C1=CC(C(C)=O)=CCC1
InChIInChI=1S/C10H13NO/c1-7(11)9-4-3-5-10(6-9)8(2)12/h5-6,11H,3-4H2,1-2H3/b11-7+
InChIKeyUBWKWXGOZXRHOG-YRNVUSSQSA-N
MW163.22 g/mol
LogP2.26
Rot. Bonds2

About 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone

1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 129215798) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone
PubChem CID129215798
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone
SMILES[H]/N=C(\C)C1=CC(C(C)=O)=CCC1
InChIInChI=1S/C10H13NO/c1-7(11)9-4-3-5-10(6-9)8(2)12/h5-6,11H,3-4H2,1-2H3/b11-7+
InChIKeyUBWKWXGOZXRHOG-YRNVUSSQSA-N
XLogP2.26
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone 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 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone (CID 129215798) is 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone is [H]/N=C(\C)C1=CC(C(C)=O)=CCC1.
What is the InChIKey of 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is UBWKWXGOZXRHOG-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H13NO/c1-7(11)9-4-3-5-10(6-9)8(2)12/h5-6,11H,3-4H2,1-2H3/b11-7+.
What are the key properties of 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone?
1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 163.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 129215798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).