3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile

C11H16N2O — CID 134894434

IUPAC3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile
SMILESN#CCCN1C[C@@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C11H16N2O/c12-6-3-7-13-8-9-4-1-2-5-10(9)11(13)14/h9-10H,1-5,7-8H2/t9-,10-/m0/s1
InChIKeyXNJCCRSXEDMXOJ-UWVGGRQHSA-N
MW192.26 g/mol
LogP1.55
Rot. Bonds2

About 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile

3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile (PubChem CID 134894434) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile
PubChem CID134894434
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile
SMILESN#CCCN1C[C@@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C11H16N2O/c12-6-3-7-13-8-9-4-1-2-5-10(9)11(13)14/h9-10H,1-5,7-8H2/t9-,10-/m0/s1
InChIKeyXNJCCRSXEDMXOJ-UWVGGRQHSA-N
XLogP1.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-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-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile?
The IUPAC name of 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile (CID 134894434) is 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile.
What is the SMILES notation for 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile?
The canonical SMILES for 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile is N#CCCN1C[C@@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile?
The InChIKey is XNJCCRSXEDMXOJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16N2O/c12-6-3-7-13-8-9-4-1-2-5-10(9)11(13)14/h9-10H,1-5,7-8H2/t9-,10-/m0/s1.
What are the key properties of 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile?
3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile has a molecular weight of 192.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]propanenitrile is sourced from PubChem (CID 134894434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).