2-acetyl-4-iminocyclohexa-2,5-dien-1-one

C8H7NO2 — CID 66973637

IUPAC2-acetyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C(C(C)=O)=C1
InChIInChI=1S/C8H7NO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,9H,1H3/b9-6+
InChIKeySCNZYWJGWYVZFY-RMKNXTFCSA-N
MW149.15 g/mol
LogP0.66
Rot. Bonds1

About 2-acetyl-4-iminocyclohexa-2,5-dien-1-one

2-acetyl-4-iminocyclohexa-2,5-dien-1-one (PubChem CID 66973637) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-acetyl-4-iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-acetyl-4-iminocyclohexa-2,5-dien-1-one
PubChem CID66973637
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name2-acetyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C(C(C)=O)=C1
InChIInChI=1S/C8H7NO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,9H,1H3/b9-6+
InChIKeySCNZYWJGWYVZFY-RMKNXTFCSA-N
XLogP0.66
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-acetyl-4-iminocyclohexa-2,5-dien-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

Related Compounds

4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Acetyl-p-benzoquinone imine
CID 57237125
N-(3-acetyl-4-oxocyclohexa-2,5-dienylidene)butyramide
CID 122363710
2-Ethyl-benzoquinone imine
CID 132277171
6-Iminocyclohex-4-ene-1,3-dione
CID 91609050
4-Imino-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 20516822
4-Imino-2-methylcyclohexa-2,5-dien-1-one
CID 21539677
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one;yttrium
CID 59189396
2-Acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one
CID 69104305
(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium
CID 91233341
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2-acetyl-4-iminocyclohexa-2,5-dien-1-one (CID 66973637) is 2-acetyl-4-iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-acetyl-4-iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-acetyl-4-iminocyclohexa-2,5-dien-1-one is [H]/N=C1\C=CC(=O)C(C(C)=O)=C1.
What is the InChIKey of 2-acetyl-4-iminocyclohexa-2,5-dien-1-one?
The InChIKey is SCNZYWJGWYVZFY-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H7NO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,9H,1H3/b9-6+.
What are the key properties of 2-acetyl-4-iminocyclohexa-2,5-dien-1-one?
2-acetyl-4-iminocyclohexa-2,5-dien-1-one has a molecular weight of 149.15 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 66973637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).