2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile

C11H15N — CID 121217377

IUPAC2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile
SMILESN#CCC1=C2CCCC2CCC1
InChIInChI=1S/C11H15N/c12-8-7-10-4-1-3-9-5-2-6-11(9)10/h9H,1-7H2
InChIKeyRSDSOUZWXFGKQL-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.18
Rot. Bonds1

About 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile

2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile (PubChem CID 121217377) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile
PubChem CID121217377
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile
SMILESN#CCC1=C2CCCC2CCC1
InChIInChI=1S/C11H15N/c12-8-7-10-4-1-3-9-5-2-6-11(9)10/h9H,1-7H2
InChIKeyRSDSOUZWXFGKQL-UHFFFAOYSA-N
XLogP3.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile?
The IUPAC name of 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile (CID 121217377) is 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile.
What is the SMILES notation for 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile?
The canonical SMILES for 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile is N#CCC1=C2CCCC2CCC1.
What is the InChIKey of 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile?
The InChIKey is RSDSOUZWXFGKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c12-8-7-10-4-1-3-9-5-2-6-11(9)10/h9H,1-7H2.
What are the key properties of 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile?
2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile has a molecular weight of 161.25 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)acetonitrile is sourced from PubChem (CID 121217377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).