4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile

C13H19NO — CID 13370944

IUPAC4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile
SMILESN#CCCCOC1CC2CC=CCC2C1
InChIInChI=1S/C13H19NO/c14-7-3-4-8-15-13-9-11-5-1-2-6-12(11)10-13/h1-2,11-13H,3-6,8-10H2
InChIKeyOAZGLXHDJHHTBL-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.05
Rot. Bonds4

About 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile

4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile (PubChem CID 13370944) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile.

Molecular Properties

Compound Name4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile
PubChem CID13370944
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile
SMILESN#CCCCOC1CC2CC=CCC2C1
InChIInChI=1S/C13H19NO/c14-7-3-4-8-15-13-9-11-5-1-2-6-12(11)10-13/h1-2,11-13H,3-6,8-10H2
InChIKeyOAZGLXHDJHHTBL-UHFFFAOYSA-N
XLogP3.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile 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 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile?
The IUPAC name of 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile (CID 13370944) is 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile.
What is the SMILES notation for 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile?
The canonical SMILES for 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile is N#CCCCOC1CC2CC=CCC2C1.
What is the InChIKey of 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile?
The InChIKey is OAZGLXHDJHHTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c14-7-3-4-8-15-13-9-11-5-1-2-6-12(11)10-13/h1-2,11-13H,3-6,8-10H2.
What are the key properties of 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile?
4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile has a molecular weight of 205.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,7,7a-hexahydro-1H-inden-2-yloxy)butanenitrile is sourced from PubChem (CID 13370944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).