3-butanimidoylcyclohex-2-en-1-one

C10H15NO — CID 174625898

IUPAC3-butanimidoylcyclohex-2-en-1-one
SMILES[H]/N=C(\CCC)C1=CC(=O)CCC1
InChIInChI=1S/C10H15NO/c1-2-4-10(11)8-5-3-6-9(12)7-8/h7,11H,2-6H2,1H3/b11-10+
InChIKeyZSFQIVWXRGQMCB-ZHACJKMWSA-N
MW165.24 g/mol
LogP2.49
Rot. Bonds3

About 3-butanimidoylcyclohex-2-en-1-one

3-butanimidoylcyclohex-2-en-1-one (PubChem CID 174625898) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-butanimidoylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-butanimidoylcyclohex-2-en-1-one
PubChem CID174625898
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3-butanimidoylcyclohex-2-en-1-one
SMILES[H]/N=C(\CCC)C1=CC(=O)CCC1
InChIInChI=1S/C10H15NO/c1-2-4-10(11)8-5-3-6-9(12)7-8/h7,11H,2-6H2,1H3/b11-10+
InChIKeyZSFQIVWXRGQMCB-ZHACJKMWSA-N
XLogP2.49
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diethylquinoneimine
CID 150565
Diethylbenzoquinonimine
CID 129850744
(Z)-2-(3-oxocyclohexen-1-yl)pent-2-enimidoyl fluoride
CID 91075809
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
Ethylmethylbenzoquinoneimine
CID 166174992
3-Ethyl-4-imino-5-methyl-2,5-cyclohexadien-1-one
CID 3075771
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
1-(3,6-Diimino-2-octadecanoylcyclohexa-1,4-dien-1-yl)octadecan-1-one
CID 23128667
5-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 56613538
4,5-Diimino-3-methylcyclohex-2-en-1-one
CID 56990817
4-Iminobicyclo[4.2.0]oct-5-en-7-one
CID 57029178
6-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 57192632

Frequently Asked Questions

What is the IUPAC name of 3-butanimidoylcyclohex-2-en-1-one?
The IUPAC name of 3-butanimidoylcyclohex-2-en-1-one (CID 174625898) is 3-butanimidoylcyclohex-2-en-1-one.
What is the SMILES notation for 3-butanimidoylcyclohex-2-en-1-one?
The canonical SMILES for 3-butanimidoylcyclohex-2-en-1-one is [H]/N=C(\CCC)C1=CC(=O)CCC1.
What is the InChIKey of 3-butanimidoylcyclohex-2-en-1-one?
The InChIKey is ZSFQIVWXRGQMCB-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H15NO/c1-2-4-10(11)8-5-3-6-9(12)7-8/h7,11H,2-6H2,1H3/b11-10+.
What are the key properties of 3-butanimidoylcyclohex-2-en-1-one?
3-butanimidoylcyclohex-2-en-1-one has a molecular weight of 165.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanimidoylcyclohex-2-en-1-one is sourced from PubChem (CID 174625898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).