1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile

C13H19NO — CID 24977198

IUPAC1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILESC=C(C)C1CC(=O)C(C)C(C#N)(CC)C1
InChIInChI=1S/C13H19NO/c1-5-13(8-14)7-11(9(2)3)6-12(15)10(13)4/h10-11H,2,5-7H2,1,3-4H3
InChIKeyQRYYJDKBYFIQEX-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.10
Rot. Bonds2

About 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile

1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (PubChem CID 24977198) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
PubChem CID24977198
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILESC=C(C)C1CC(=O)C(C)C(C#N)(CC)C1
InChIInChI=1S/C13H19NO/c1-5-13(8-14)7-11(9(2)3)6-12(15)10(13)4/h10-11H,2,5-7H2,1,3-4H3
InChIKeyQRYYJDKBYFIQEX-UHFFFAOYSA-N
XLogP3.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile 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

(1R,2R,5R)-2-methyl-3-oxo-5-(prop-1-en-2-yl)cyclohexane-1-carbonitrile
CID 817666
4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile
CID 2724744
(2R,4S,4aR)-1,1,2-trimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile
CID 21608243
cis-(1S,5S)-5-(2,3-dimethylbut-3-en-2-yl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 101684468
5-Isopropenyl-2-methyl-3-oxocyclohexanecarbonitrile
CID 4193066
4-isopropenyl-1,1-dimethyl-7-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-naphthalenecarbonitrile
CID 7784313
6-Isopropenyl-3,3-dimethyl-2-oxocyclohexanecarbonitrile
CID 18552441
4-(2,2,3-Trimethyl-6-methylidenecyclohexyl)butan-2-one
CID 14205142
(1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
CID 7095508
3-Isopropenyl-8a-methyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-1-naphthalenecarbonitrile
CID 11117846
(3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile
CID 11401068
3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile
CID 11622632

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (CID 24977198) is 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile is C=C(C)C1CC(=O)C(C)C(C#N)(CC)C1.
What is the InChIKey of 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The InChIKey is QRYYJDKBYFIQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-13(8-14)7-11(9(2)3)6-12(15)10(13)4/h10-11H,2,5-7H2,1,3-4H3.
What are the key properties of 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile has a molecular weight of 205.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 24977198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).