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

C11H15NO — CID 7095508

IUPAC(1S,2S,5S)-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+/m0/s1
InChIKeyVRUMBVSOGMYXKH-LPEHRKFASA-N
MW177.25 g/mol
LogP2.32
Rot. Bonds1

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

(1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (PubChem CID 7095508) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
PubChem CID7095508
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(1S,2S,5S)-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+/m0/s1
InChIKeyVRUMBVSOGMYXKH-LPEHRKFASA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of (1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (CID 7095508) is (1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for (1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for (1S,2S,5S)-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 (1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The InChIKey is VRUMBVSOGMYXKH-LPEHRKFASA-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+/m0/s1.
What are the key properties of (1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
(1S,2S,5S)-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 (1S,2S,5S)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 7095508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).