4-imino-3,5,5-trimethylcyclohex-2-en-1-one

C9H13NO — CID 139604763

IUPAC4-imino-3,5,5-trimethylcyclohex-2-en-1-one
SMILES[H]/N=C1\C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C9H13NO/c1-6-4-7(11)5-9(2,3)8(6)10/h4,10H,5H2,1-3H3/b10-8+
InChIKeyFMVRAWKXXIDESL-CSKARUKUSA-N
MW151.21 g/mol
LogP1.95
Rot. Bonds

About 4-imino-3,5,5-trimethylcyclohex-2-en-1-one

4-imino-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 139604763) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 4-imino-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-imino-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID139604763
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name4-imino-3,5,5-trimethylcyclohex-2-en-1-one
SMILES[H]/N=C1\C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C9H13NO/c1-6-4-7(11)5-9(2,3)8(6)10/h4,10H,5H2,1-3H3/b10-8+
InChIKeyFMVRAWKXXIDESL-CSKARUKUSA-N
XLogP1.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.95
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

2,6-Di-t-butyl-p-benzoquinone imine
CID 12201566
3,5-Dimethyl-1,4-benzoquinonimine
CID 129743105
5-Methyl-3-(2,2,2-trifluoroethanimidoyl)cyclopent-2-en-1-one
CID 139425202
3,5,5-Trimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one
CID 145504061
3,5-Di-tert-butyl-6-iminocyclohexa-2,4-dien-1-one
CID 15291331
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
2,6-Di-tert-butyl-4-iminocyclohexa-2,5-dien-1-one
CID 12561859
4,5-Diimino-3-methylcyclohex-2-en-1-one
CID 56990817
4,6-Diimino-3,5-dimethylcyclohex-2-en-1-one
CID 57207871
4,6-Diimino-3-methylcyclohex-2-en-1-one
CID 57285675
6-Imino-5,5-dimethyl-3-oxocyclohexene-1-carbonitrile
CID 57305149
2,4-Ditert-butyl-6-iminocyclohexa-2,4-dien-1-one
CID 85557317

Frequently Asked Questions

What is the IUPAC name of 4-imino-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-imino-3,5,5-trimethylcyclohex-2-en-1-one (CID 139604763) is 4-imino-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-imino-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-imino-3,5,5-trimethylcyclohex-2-en-1-one is [H]/N=C1\C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 4-imino-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is FMVRAWKXXIDESL-CSKARUKUSA-N. The full InChI is InChI=1S/C9H13NO/c1-6-4-7(11)5-9(2,3)8(6)10/h4,10H,5H2,1-3H3/b10-8+.
What are the key properties of 4-imino-3,5,5-trimethylcyclohex-2-en-1-one?
4-imino-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 151.21 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 139604763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).