3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile

C13H19NO — CID 15744303

IUPAC3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile
SMILESCC(C)=C1CC[C@@H](C)C(CCC#N)C1=O
InChIInChI=1S/C13H19NO/c1-9(2)11-7-6-10(3)12(13(11)15)5-4-8-14/h10,12H,4-7H2,1-3H3/t10-,12?/m1/s1
InChIKeyNKKXDMZBXCUYAJ-RWANSRKNSA-N
MW205.30 g/mol
LogP3.24
Rot. Bonds2

About 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile

3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile (PubChem CID 15744303) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile
PubChem CID15744303
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile
SMILESCC(C)=C1CC[C@@H](C)C(CCC#N)C1=O
InChIInChI=1S/C13H19NO/c1-9(2)11-7-6-10(3)12(13(11)15)5-4-8-14/h10,12H,4-7H2,1-3H3/t10-,12?/m1/s1
InChIKeyNKKXDMZBXCUYAJ-RWANSRKNSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile 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 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile?
The IUPAC name of 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile (CID 15744303) is 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile.
What is the SMILES notation for 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile?
The canonical SMILES for 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile is CC(C)=C1CC[C@@H](C)C(CCC#N)C1=O.
What is the InChIKey of 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile?
The InChIKey is NKKXDMZBXCUYAJ-RWANSRKNSA-N. The full InChI is InChI=1S/C13H19NO/c1-9(2)11-7-6-10(3)12(13(11)15)5-4-8-14/h10,12H,4-7H2,1-3H3/t10-,12?/m1/s1.
What are the key properties of 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile?
3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile has a molecular weight of 205.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexyl]propanenitrile is sourced from PubChem (CID 15744303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).