2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C9H12ClNO — CID 83262249

IUPAC2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CCCl)CC2CCC1O2
InChIInChI=1S/C9H12ClNO/c10-4-3-9(6-11)5-7-1-2-8(9)12-7/h7-8H,1-5H2
InChIKeyUVQQUCHFEPPXMM-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.08
Rot. Bonds2

About 2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 83262249) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID83262249
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CCCl)CC2CCC1O2
InChIInChI=1S/C9H12ClNO/c10-4-3-9(6-11)5-7-1-2-8(9)12-7/h7-8H,1-5H2
InChIKeyUVQQUCHFEPPXMM-UHFFFAOYSA-N
XLogP2.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 83262249) is 2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(CCCl)CC2CCC1O2.
What is the InChIKey of 2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is UVQQUCHFEPPXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c10-4-3-9(6-11)5-7-1-2-8(9)12-7/h7-8H,1-5H2.
What are the key properties of 2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 185.65 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 83262249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).