2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one

C10H13NO — CID 141341938

IUPAC2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=CC(CC)=C(CC)C1=O
InChIInChI=1S/C10H13NO/c1-3-7-5-6-9(11)10(12)8(7)4-2/h5-6,11H,3-4H2,1-2H3/b11-9+
InChIKeyIOSHLYPIQKHKLR-PKNBQFBNSA-N
MW163.22 g/mol
LogP2.26
Rot. Bonds2

About 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one

2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one (PubChem CID 141341938) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one
PubChem CID141341938
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=CC(CC)=C(CC)C1=O
InChIInChI=1S/C10H13NO/c1-3-7-5-6-9(11)10(12)8(7)4-2/h5-6,11H,3-4H2,1-2H3/b11-9+
InChIKeyIOSHLYPIQKHKLR-PKNBQFBNSA-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_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,3-diethyl-6-iminocyclohexa-2,4-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

Acetyl-p-benzoquinone imine
CID 57237125
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
2-Ethyl-benzoquinone imine
CID 132277171
2-(6-Iminocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one
CID 90755764
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
6-Imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one
CID 139249931
(2,3,4,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanide
CID 139249935
3-Ethyl-4-imino-5-methyl-2,5-cyclohexadien-1-one
CID 3075771
(3E,5E)-3-ethanimidoyl-5-fluorohepta-3,5-dien-2-one
CID 168203342
4-Imino-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 20516822
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
2-Acetyl-4-iminocyclohexa-2,5-dien-1-one
CID 66973637

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one?
The IUPAC name of 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one (CID 141341938) is 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one is [H]/N=C1\C=CC(CC)=C(CC)C1=O.
What is the InChIKey of 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one?
The InChIKey is IOSHLYPIQKHKLR-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-7-5-6-9(11)10(12)8(7)4-2/h5-6,11H,3-4H2,1-2H3/b11-9+.
What are the key properties of 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one?
2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one 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 2,3-diethyl-6-iminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141341938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).