3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile

C12H18ClN — CID 13039127

IUPAC3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile
SMILESCC1(C)C2CCC1(CCC#N)C(Cl)C2
InChIInChI=1S/C12H18ClN/c1-11(2)9-4-6-12(11,5-3-7-14)10(13)8-9/h9-10H,3-6,8H2,1-2H3
InChIKeyLGBYXCUGHLIUQJ-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.72
Rot. Bonds2

About 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile

3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile (PubChem CID 13039127) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile.

Molecular Properties

Compound Name3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile
PubChem CID13039127
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile
SMILESCC1(C)C2CCC1(CCC#N)C(Cl)C2
InChIInChI=1S/C12H18ClN/c1-11(2)9-4-6-12(11,5-3-7-14)10(13)8-9/h9-10H,3-6,8H2,1-2H3
InChIKeyLGBYXCUGHLIUQJ-UHFFFAOYSA-N
XLogP3.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.72
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 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile?
The IUPAC name of 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile (CID 13039127) is 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile.
What is the SMILES notation for 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile?
The canonical SMILES for 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile is CC1(C)C2CCC1(CCC#N)C(Cl)C2.
What is the InChIKey of 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile?
The InChIKey is LGBYXCUGHLIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-11(2)9-4-6-12(11,5-3-7-14)10(13)8-9/h9-10H,3-6,8H2,1-2H3.
What are the key properties of 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile?
3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile has a molecular weight of 211.74 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile is sourced from PubChem (CID 13039127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).