2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

C11H12N2 — CID 548683

IUPAC2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESN#CCC1C2C=CC(C2)C1CC#N
InChIInChI=1S/C11H12N2/c12-5-3-10-8-1-2-9(7-8)11(10)4-6-13/h1-2,8-11H,3-4,7H2
InChIKeyFCVWUISGWGCJNK-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.25
Rot. Bonds2

About 2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (PubChem CID 548683) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
PubChem CID548683
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESN#CCC1C2C=CC(C2)C1CC#N
InChIInChI=1S/C11H12N2/c12-5-3-10-8-1-2-9(7-8)11(10)4-6-13/h1-2,8-11H,3-4,7H2
InChIKeyFCVWUISGWGCJNK-UHFFFAOYSA-N
XLogP2.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The IUPAC name of 2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (CID 548683) is 2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.
What is the SMILES notation for 2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The canonical SMILES for 2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is N#CCC1C2C=CC(C2)C1CC#N.
What is the InChIKey of 2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The InChIKey is FCVWUISGWGCJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c12-5-3-10-8-1-2-9(7-8)11(10)4-6-13/h1-2,8-11H,3-4,7H2.
What are the key properties of 2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is sourced from PubChem (CID 548683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).