4-chloro-2-(hydroxymethyl)benzonitrile

C8H6ClNO — CID 118269434

IUPAC4-chloro-2-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1CO
InChIInChI=1S/C8H6ClNO/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,11H,5H2
InChIKeyOTHAEXXRRWEHQK-UHFFFAOYSA-N
MW167.59 g/mol
LogP1.70
Rot. Bonds1

About 4-chloro-2-(hydroxymethyl)benzonitrile

4-chloro-2-(hydroxymethyl)benzonitrile (PubChem CID 118269434) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 4-chloro-2-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(hydroxymethyl)benzonitrile
PubChem CID118269434
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name4-chloro-2-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1CO
InChIInChI=1S/C8H6ClNO/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,11H,5H2
InChIKeyOTHAEXXRRWEHQK-UHFFFAOYSA-N
XLogP1.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
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2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile
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[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
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methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457
4-chloro-2-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
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(4-chloro-2-propylphenyl)methanol
CID 165125586
5-chloro-2-(cyanomethyl)benzonitrile
CID 12668062
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288379
4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile
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2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(hydroxymethyl)benzonitrile?
The IUPAC name of 4-chloro-2-(hydroxymethyl)benzonitrile (CID 118269434) is 4-chloro-2-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-chloro-2-(hydroxymethyl)benzonitrile is N#Cc1ccc(Cl)cc1CO.
What is the InChIKey of 4-chloro-2-(hydroxymethyl)benzonitrile?
The InChIKey is OTHAEXXRRWEHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,11H,5H2.
What are the key properties of 4-chloro-2-(hydroxymethyl)benzonitrile?
4-chloro-2-(hydroxymethyl)benzonitrile has a molecular weight of 167.59 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 118269434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).