3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one

C11H14N2O — CID 123802486

IUPAC3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one
SMILES[H]/N=C/C(=O)C(/C=N/[H])CC1C=CC=CC1
InChIInChI=1S/C11H14N2O/c12-7-10(11(14)8-13)6-9-4-2-1-3-5-9/h1-4,7-10,12-13H,5-6H2/b12-7+,13-8+
InChIKeyHOURJBVLTPWVIF-INOXDZRUSA-N
MW190.25 g/mol
LogP1.99
Rot. Bonds5

About 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one

3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one (PubChem CID 123802486) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one.

Molecular Properties

Compound Name3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one
PubChem CID123802486
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one
SMILES[H]/N=C/C(=O)C(/C=N/[H])CC1C=CC=CC1
InChIInChI=1S/C11H14N2O/c12-7-10(11(14)8-13)6-9-4-2-1-3-5-9/h1-4,7-10,12-13H,5-6H2/b12-7+,13-8+
InChIKeyHOURJBVLTPWVIF-INOXDZRUSA-N
XLogP1.99
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-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 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one?
The IUPAC name of 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one (CID 123802486) is 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one.
What is the SMILES notation for 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one?
The canonical SMILES for 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one is [H]/N=C/C(=O)C(/C=N/[H])CC1C=CC=CC1.
What is the InChIKey of 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one?
The InChIKey is HOURJBVLTPWVIF-INOXDZRUSA-N. The full InChI is InChI=1S/C11H14N2O/c12-7-10(11(14)8-13)6-9-4-2-1-3-5-9/h1-4,7-10,12-13H,5-6H2/b12-7+,13-8+.
What are the key properties of 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one?
3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one has a molecular weight of 190.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one is sourced from PubChem (CID 123802486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).