2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile

C12H17N — CID 138718635

IUPAC2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile
SMILESCC1C=C2CCCC(CC#N)(C2)C1
InChIInChI=1S/C12H17N/c1-10-7-11-3-2-4-12(8-10,9-11)5-6-13/h7,10H,2-5,8-9H2,1H3
InChIKeyRLFMVRYTLFMHAI-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.43
Rot. Bonds1

About 2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile

2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile (PubChem CID 138718635) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile
PubChem CID138718635
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile
SMILESCC1C=C2CCCC(CC#N)(C2)C1
InChIInChI=1S/C12H17N/c1-10-7-11-3-2-4-12(8-10,9-11)5-6-13/h7,10H,2-5,8-9H2,1H3
InChIKeyRLFMVRYTLFMHAI-UHFFFAOYSA-N
XLogP3.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.43
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-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile?
The IUPAC name of 2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile (CID 138718635) is 2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile.
What is the SMILES notation for 2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile?
The canonical SMILES for 2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile is CC1C=C2CCCC(CC#N)(C2)C1.
What is the InChIKey of 2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile?
The InChIKey is RLFMVRYTLFMHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-10-7-11-3-2-4-12(8-10,9-11)5-6-13/h7,10H,2-5,8-9H2,1H3.
What are the key properties of 2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile?
2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile has a molecular weight of 175.27 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetonitrile is sourced from PubChem (CID 138718635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).