2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile

C15H12ClNO2 — CID 28946031

IUPAC2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2cccc(Cl)c2CO)cc1
InChIInChI=1S/C15H12ClNO2/c16-14-2-1-3-15(13(14)10-18)19-12-6-4-11(5-7-12)8-9-17/h1-7,18H,8,10H2
InChIKeyBZYVQSJHBBBYQS-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.69
Rot. Bonds4

About 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile

2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile (PubChem CID 28946031) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile
PubChem CID28946031
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2cccc(Cl)c2CO)cc1
InChIInChI=1S/C15H12ClNO2/c16-14-2-1-3-15(13(14)10-18)19-12-6-4-11(5-7-12)8-9-17/h1-7,18H,8,10H2
InChIKeyBZYVQSJHBBBYQS-UHFFFAOYSA-N
XLogP3.69
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile (CID 28946031) is 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile is N#CCc1ccc(Oc2cccc(Cl)c2CO)cc1.
What is the InChIKey of 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile?
The InChIKey is BZYVQSJHBBBYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-14-2-1-3-15(13(14)10-18)19-12-6-4-11(5-7-12)8-9-17/h1-7,18H,8,10H2.
What are the key properties of 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile?
2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile is sourced from PubChem (CID 28946031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).