(3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile

C11H13NO — CID 11401068

IUPAC(3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile
SMILESC=C1CC[C@H]2CCCC(=O)[C@@]12C#N
InChIInChI=1S/C11H13NO/c1-8-5-6-9-3-2-4-10(13)11(8,9)7-12/h9H,1-6H2/t9-,11+/m1/s1
InChIKeyJBOOIARSWLPSDH-KOLCDFICSA-N
MW175.23 g/mol
LogP2.22
Rot. Bonds

About (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile

(3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile (PubChem CID 11401068) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile.

Molecular Properties

Compound Name(3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile
PubChem CID11401068
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile
SMILESC=C1CC[C@H]2CCCC(=O)[C@@]12C#N
InChIInChI=1S/C11H13NO/c1-8-5-6-9-3-2-4-10(13)11(8,9)7-12/h9H,1-6H2/t9-,11+/m1/s1
InChIKeyJBOOIARSWLPSDH-KOLCDFICSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-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 (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile?
The IUPAC name of (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile (CID 11401068) is (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile.
What is the SMILES notation for (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile?
The canonical SMILES for (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile is C=C1CC[C@H]2CCCC(=O)[C@@]12C#N.
What is the InChIKey of (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile?
The InChIKey is JBOOIARSWLPSDH-KOLCDFICSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-5-6-9-3-2-4-10(13)11(8,9)7-12/h9H,1-6H2/t9-,11+/m1/s1.
What are the key properties of (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile?
(3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carbonitrile is sourced from PubChem (CID 11401068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).