2-(2-chlorophenyl)oxane-4-carbonitrile

C12H12ClNO — CID 175699974

IUPAC2-(2-chlorophenyl)oxane-4-carbonitrile
SMILESN#CC1CCOC(c2ccccc2Cl)C1
InChIInChI=1S/C12H12ClNO/c13-11-4-2-1-3-10(11)12-7-9(8-14)5-6-15-12/h1-4,9,12H,5-7H2
InChIKeyOGXZZROEGHZCSU-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.33
Rot. Bonds1

About 2-(2-chlorophenyl)oxane-4-carbonitrile

2-(2-chlorophenyl)oxane-4-carbonitrile (PubChem CID 175699974) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(2-chlorophenyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)oxane-4-carbonitrile
PubChem CID175699974
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-(2-chlorophenyl)oxane-4-carbonitrile
SMILESN#CC1CCOC(c2ccccc2Cl)C1
InChIInChI=1S/C12H12ClNO/c13-11-4-2-1-3-10(11)12-7-9(8-14)5-6-15-12/h1-4,9,12H,5-7H2
InChIKeyOGXZZROEGHZCSU-UHFFFAOYSA-N
XLogP3.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)oxane-4-carbonitrile?
The IUPAC name of 2-(2-chlorophenyl)oxane-4-carbonitrile (CID 175699974) is 2-(2-chlorophenyl)oxane-4-carbonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)oxane-4-carbonitrile?
The canonical SMILES for 2-(2-chlorophenyl)oxane-4-carbonitrile is N#CC1CCOC(c2ccccc2Cl)C1.
What is the InChIKey of 2-(2-chlorophenyl)oxane-4-carbonitrile?
The InChIKey is OGXZZROEGHZCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-11-4-2-1-3-10(11)12-7-9(8-14)5-6-15-12/h1-4,9,12H,5-7H2.
What are the key properties of 2-(2-chlorophenyl)oxane-4-carbonitrile?
2-(2-chlorophenyl)oxane-4-carbonitrile has a molecular weight of 221.69 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)oxane-4-carbonitrile is sourced from PubChem (CID 175699974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).