2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile

C11H16ClN — CID 79550056

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile
SMILESN#CC(CCl)CC1CC2CCC1C2
InChIInChI=1S/C11H16ClN/c12-6-9(7-13)5-11-4-8-1-2-10(11)3-8/h8-11H,1-6H2
InChIKeyOKAVSMFJQOBMOH-UHFFFAOYSA-N
MW197.71 g/mol
LogP3.19
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile

2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile (PubChem CID 79550056) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile
PubChem CID79550056
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile
SMILESN#CC(CCl)CC1CC2CCC1C2
InChIInChI=1S/C11H16ClN/c12-6-9(7-13)5-11-4-8-1-2-10(11)3-8/h8-11H,1-6H2
InChIKeyOKAVSMFJQOBMOH-UHFFFAOYSA-N
XLogP3.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile (CID 79550056) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile is N#CC(CCl)CC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile?
The InChIKey is OKAVSMFJQOBMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c12-6-9(7-13)5-11-4-8-1-2-10(11)3-8/h8-11H,1-6H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile?
2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile has a molecular weight of 197.71 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloropropanenitrile is sourced from PubChem (CID 79550056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).