2-chloro-3-(3-hydroxyphenyl)benzonitrile

C13H8ClNO — CID 91801649

IUPAC2-chloro-3-(3-hydroxyphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cccc(O)c2)c1Cl
InChIInChI=1S/C13H8ClNO/c14-13-10(8-15)4-2-6-12(13)9-3-1-5-11(16)7-9/h1-7,16H
InChIKeyCTNBVYQKMRAHCN-UHFFFAOYSA-N
MW229.67 g/mol
LogP3.58
Rot. Bonds1

About 2-chloro-3-(3-hydroxyphenyl)benzonitrile

2-chloro-3-(3-hydroxyphenyl)benzonitrile (PubChem CID 91801649) has the molecular formula C13H8ClNO and a molecular weight of 229.67 g/mol. Its IUPAC name is 2-chloro-3-(3-hydroxyphenyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-(3-hydroxyphenyl)benzonitrile
PubChem CID91801649
Molecular FormulaC13H8ClNO
Molecular Weight229.67 g/mol
Exact Mass229.03
IUPAC Name2-chloro-3-(3-hydroxyphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cccc(O)c2)c1Cl
InChIInChI=1S/C13H8ClNO/c14-13-10(8-15)4-2-6-12(13)9-3-1-5-11(16)7-9/h1-7,16H
InChIKeyCTNBVYQKMRAHCN-UHFFFAOYSA-N
XLogP3.58
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-hydroxyphenyl)benzonitrile?
The IUPAC name of 2-chloro-3-(3-hydroxyphenyl)benzonitrile (CID 91801649) is 2-chloro-3-(3-hydroxyphenyl)benzonitrile.
What is the SMILES notation for 2-chloro-3-(3-hydroxyphenyl)benzonitrile?
The canonical SMILES for 2-chloro-3-(3-hydroxyphenyl)benzonitrile is N#Cc1cccc(-c2cccc(O)c2)c1Cl.
What is the InChIKey of 2-chloro-3-(3-hydroxyphenyl)benzonitrile?
The InChIKey is CTNBVYQKMRAHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO/c14-13-10(8-15)4-2-6-12(13)9-3-1-5-11(16)7-9/h1-7,16H.
What are the key properties of 2-chloro-3-(3-hydroxyphenyl)benzonitrile?
2-chloro-3-(3-hydroxyphenyl)benzonitrile has a molecular weight of 229.67 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-hydroxyphenyl)benzonitrile is sourced from PubChem (CID 91801649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).