2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile

C11H16N2 — CID 130605448

IUPAC2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile
SMILESCN(CC#N)CC1CC2C=CC1C2
InChIInChI=1S/C11H16N2/c1-13(5-4-12)8-11-7-9-2-3-10(11)6-9/h2-3,9-11H,5-8H2,1H3
InChIKeyVJILXGIYJFPTOP-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.65
Rot. Bonds3

About 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile

2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile (PubChem CID 130605448) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile
PubChem CID130605448
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile
SMILESCN(CC#N)CC1CC2C=CC1C2
InChIInChI=1S/C11H16N2/c1-13(5-4-12)8-11-7-9-2-3-10(11)6-9/h2-3,9-11H,5-8H2,1H3
InChIKeyVJILXGIYJFPTOP-UHFFFAOYSA-N
XLogP1.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile?
The IUPAC name of 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile (CID 130605448) is 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile.
What is the SMILES notation for 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile?
The canonical SMILES for 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile is CN(CC#N)CC1CC2C=CC1C2.
What is the InChIKey of 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile?
The InChIKey is VJILXGIYJFPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-13(5-4-12)8-11-7-9-2-3-10(11)6-9/h2-3,9-11H,5-8H2,1H3.
What are the key properties of 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile?
2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile has a molecular weight of 176.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile is sourced from PubChem (CID 130605448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).