6-methanimidoylcyclohex-3-en-1-one

C7H9NO — CID 91187255

IUPAC6-methanimidoylcyclohex-3-en-1-one
SMILES[H]/N=C/C1CC=CCC1=O
InChIInChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-2,5-6,8H,3-4H2/b8-5+
InChIKeyIOAADTBIGLSTNS-VMPITWQZSA-N
MW123.15 g/mol
LogP1.17
Rot. Bonds1

About 6-methanimidoylcyclohex-3-en-1-one

6-methanimidoylcyclohex-3-en-1-one (PubChem CID 91187255) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 6-methanimidoylcyclohex-3-en-1-one.

Molecular Properties

Compound Name6-methanimidoylcyclohex-3-en-1-one
PubChem CID91187255
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name6-methanimidoylcyclohex-3-en-1-one
SMILES[H]/N=C/C1CC=CCC1=O
InChIInChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-2,5-6,8H,3-4H2/b8-5+
InChIKeyIOAADTBIGLSTNS-VMPITWQZSA-N
XLogP1.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methanimidoylcyclohex-3-en-1-one 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 6-methanimidoylcyclohex-3-en-1-one?
The IUPAC name of 6-methanimidoylcyclohex-3-en-1-one (CID 91187255) is 6-methanimidoylcyclohex-3-en-1-one.
What is the SMILES notation for 6-methanimidoylcyclohex-3-en-1-one?
The canonical SMILES for 6-methanimidoylcyclohex-3-en-1-one is [H]/N=C/C1CC=CCC1=O.
What is the InChIKey of 6-methanimidoylcyclohex-3-en-1-one?
The InChIKey is IOAADTBIGLSTNS-VMPITWQZSA-N. The full InChI is InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-2,5-6,8H,3-4H2/b8-5+.
What are the key properties of 6-methanimidoylcyclohex-3-en-1-one?
6-methanimidoylcyclohex-3-en-1-one has a molecular weight of 123.15 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methanimidoylcyclohex-3-en-1-one is sourced from PubChem (CID 91187255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).