2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C12H19NO2 — CID 137304062

IUPAC2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C12H19NO2/c1-5-13-8(2)11-9(14)6-12(3,4)7-10(11)15/h14H,5-7H2,1-4H3/b13-8+
InChIKeyKTQHNBJOAOIALV-MDWZMJQESA-N
MW209.29 g/mol
LogP2.67
Rot. Bonds2

About 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 137304062) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID137304062
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C12H19NO2/c1-5-13-8(2)11-9(14)6-12(3,4)7-10(11)15/h14H,5-7H2,1-4H3/b13-8+
InChIKeyKTQHNBJOAOIALV-MDWZMJQESA-N
XLogP2.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-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

2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
CID 170908191
(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
CID 140925239
ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate
CID 135719181
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135718776
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
CID 135433726
3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135469136
3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 163161957
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid
CID 136738684
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 137304062) is 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC/N=C(\C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KTQHNBJOAOIALV-MDWZMJQESA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-13-8(2)11-9(14)6-12(3,4)7-10(11)15/h14H,5-7H2,1-4H3/b13-8+.
What are the key properties of 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 209.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 137304062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).