3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile

C15H9ClN2O — CID 8977260

IUPAC3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccccc2C#N)c(Cl)c1
InChIInChI=1S/C15H9ClN2O/c16-14-7-11(8-17)5-6-15(14)19-10-13-4-2-1-3-12(13)9-18/h1-7H,10H2
InChIKeyYXUPCHHIFBYIKC-UHFFFAOYSA-N
MW268.70 g/mol
LogP3.66
Rot. Bonds3

About 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile

3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile (PubChem CID 8977260) has the molecular formula C15H9ClN2O and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
PubChem CID8977260
Molecular FormulaC15H9ClN2O
Molecular Weight268.70 g/mol
Exact Mass268.04
IUPAC Name3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccccc2C#N)c(Cl)c1
InChIInChI=1S/C15H9ClN2O/c16-14-7-11(8-17)5-6-15(14)19-10-13-4-2-1-3-12(13)9-18/h1-7H,10H2
InChIKeyYXUPCHHIFBYIKC-UHFFFAOYSA-N
XLogP3.66
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60880021
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2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile (CID 8977260) is 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile is N#Cc1ccc(OCc2ccccc2C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile?
The InChIKey is YXUPCHHIFBYIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O/c16-14-7-11(8-17)5-6-15(14)19-10-13-4-2-1-3-12(13)9-18/h1-7H,10H2.
What are the key properties of 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile?
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile has a molecular weight of 268.70 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile is sourced from PubChem (CID 8977260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).