3-(2-chloroethyl)oxolane-3-carbonitrile

C7H10ClNO — CID 83262141

IUPAC3-(2-chloroethyl)oxolane-3-carbonitrile
SMILESN#CC1(CCCl)CCOC1
InChIInChI=1S/C7H10ClNO/c8-3-1-7(5-9)2-4-10-6-7/h1-4,6H2
InChIKeyQBLYBNQWJSVKIE-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.55
Rot. Bonds2

About 3-(2-chloroethyl)oxolane-3-carbonitrile

3-(2-chloroethyl)oxolane-3-carbonitrile (PubChem CID 83262141) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 3-(2-chloroethyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-chloroethyl)oxolane-3-carbonitrile
PubChem CID83262141
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name3-(2-chloroethyl)oxolane-3-carbonitrile
SMILESN#CC1(CCCl)CCOC1
InChIInChI=1S/C7H10ClNO/c8-3-1-7(5-9)2-4-10-6-7/h1-4,6H2
InChIKeyQBLYBNQWJSVKIE-UHFFFAOYSA-N
XLogP1.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.55
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 3-(2-chloroethyl)oxolane-3-carbonitrile?
The IUPAC name of 3-(2-chloroethyl)oxolane-3-carbonitrile (CID 83262141) is 3-(2-chloroethyl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(2-chloroethyl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(2-chloroethyl)oxolane-3-carbonitrile is N#CC1(CCCl)CCOC1.
What is the InChIKey of 3-(2-chloroethyl)oxolane-3-carbonitrile?
The InChIKey is QBLYBNQWJSVKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO/c8-3-1-7(5-9)2-4-10-6-7/h1-4,6H2.
What are the key properties of 3-(2-chloroethyl)oxolane-3-carbonitrile?
3-(2-chloroethyl)oxolane-3-carbonitrile has a molecular weight of 159.62 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)oxolane-3-carbonitrile is sourced from PubChem (CID 83262141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).