(4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile

C12H15NO — CID 102592002

IUPAC(4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile
SMILESCC1=CC[C@H]2CCCC(=O)[C@]2(C#N)C1
InChIInChI=1S/C12H15NO/c1-9-5-6-10-3-2-4-11(14)12(10,7-9)8-13/h5,10H,2-4,6-7H2,1H3/t10-,12+/m1/s1
InChIKeyVODUQOIUWRUVEM-PWSUYJOCSA-N
MW189.26 g/mol
LogP2.61
Rot. Bonds

About (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile

(4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile (PubChem CID 102592002) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile.

Molecular Properties

Compound Name(4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile
PubChem CID102592002
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile
SMILESCC1=CC[C@H]2CCCC(=O)[C@]2(C#N)C1
InChIInChI=1S/C12H15NO/c1-9-5-6-10-3-2-4-11(14)12(10,7-9)8-13/h5,10H,2-4,6-7H2,1H3/t10-,12+/m1/s1
InChIKeyVODUQOIUWRUVEM-PWSUYJOCSA-N
XLogP2.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-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 (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile?
The IUPAC name of (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile (CID 102592002) is (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile.
What is the SMILES notation for (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile?
The canonical SMILES for (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile is CC1=CC[C@H]2CCCC(=O)[C@]2(C#N)C1.
What is the InChIKey of (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile?
The InChIKey is VODUQOIUWRUVEM-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-5-6-10-3-2-4-11(14)12(10,7-9)8-13/h5,10H,2-4,6-7H2,1H3/t10-,12+/m1/s1.
What are the key properties of (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile?
(4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carbonitrile is sourced from PubChem (CID 102592002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).