3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile

C14H19NO — CID 11622632

IUPAC3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile
SMILESC=C1CC[C@@H]2CC(=O)CC[C@H]2[C@@H]1CCC#N
InChIInChI=1S/C14H19NO/c1-10-4-5-11-9-12(16)6-7-14(11)13(10)3-2-8-15/h11,13-14H,1-7,9H2/t11-,13-,14-/m1/s1
InChIKeyODUBZTJWXMJVTI-MRVWCRGKSA-N
MW217.31 g/mol
LogP3.24
Rot. Bonds2

About 3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile

3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile (PubChem CID 11622632) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile
PubChem CID11622632
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile
SMILESC=C1CC[C@@H]2CC(=O)CC[C@H]2[C@@H]1CCC#N
InChIInChI=1S/C14H19NO/c1-10-4-5-11-9-12(16)6-7-14(11)13(10)3-2-8-15/h11,13-14H,1-7,9H2/t11-,13-,14-/m1/s1
InChIKeyODUBZTJWXMJVTI-MRVWCRGKSA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]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-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile?
The IUPAC name of 3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile (CID 11622632) is 3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile?
The canonical SMILES for 3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile is C=C1CC[C@@H]2CC(=O)CC[C@H]2[C@@H]1CCC#N.
What is the InChIKey of 3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile?
The InChIKey is ODUBZTJWXMJVTI-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-4-5-11-9-12(16)6-7-14(11)13(10)3-2-8-15/h11,13-14H,1-7,9H2/t11-,13-,14-/m1/s1.
What are the key properties of 3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile?
3-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile has a molecular weight of 217.31 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-[(1S,4aR,8aR)-2-methylidene-6-oxo-1,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]propanenitrile is sourced from PubChem (CID 11622632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).