(1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile

C11H15NO — CID 817666

IUPAC(1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@H](C#N)C1
InChIInChI=1S/C11H15NO/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h8-10H,1,4-5H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyVRUMBVSOGMYXKH-BBBLOLIVSA-N
MW177.25 g/mol
LogP2.32
Rot. Bonds1

About (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile

(1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (PubChem CID 817666) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
PubChem CID817666
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@H](C#N)C1
InChIInChI=1S/C11H15NO/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h8-10H,1,4-5H2,2-3H3/t8-,9-,10+/m1/s1
InChIKeyVRUMBVSOGMYXKH-BBBLOLIVSA-N
XLogP2.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,5R)-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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (CID 817666) is (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile is C=C(C)[C@H]1CC(=O)[C@H](C)[C@H](C#N)C1.
What is the InChIKey of (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The InChIKey is VRUMBVSOGMYXKH-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H15NO/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h8-10H,1,4-5H2,2-3H3/t8-,9-,10+/m1/s1.
What are the key properties of (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
(1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 817666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).