4-(2-hydroxypropyl)benzonitrile

C10H11NO — CID 66671297

IUPAC4-(2-hydroxypropyl)benzonitrile
SMILESCC(O)Cc1ccc(C#N)cc1
InChIInChI=1S/C10H11NO/c1-8(12)6-9-2-4-10(7-11)5-3-9/h2-5,8,12H,6H2,1H3
InChIKeyCGESNERMXNICBS-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.48
Rot. Bonds2

About 4-(2-hydroxypropyl)benzonitrile

4-(2-hydroxypropyl)benzonitrile (PubChem CID 66671297) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 4-(2-hydroxypropyl)benzonitrile.

Molecular Properties

Compound Name4-(2-hydroxypropyl)benzonitrile
PubChem CID66671297
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name4-(2-hydroxypropyl)benzonitrile
SMILESCC(O)Cc1ccc(C#N)cc1
InChIInChI=1S/C10H11NO/c1-8(12)6-9-2-4-10(7-11)5-3-9/h2-5,8,12H,6H2,1H3
InChIKeyCGESNERMXNICBS-UHFFFAOYSA-N
XLogP1.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-hydroxybutyl)benzonitrile
CID 115110861
2-[4-[4-(2-hydroxypropyl)phenyl]phenyl]acetonitrile
CID 69279431
4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
CID 96500057
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
CID 113323096
4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile
CID 175527432
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254
4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile
CID 83927494
4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140089
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropyl)benzonitrile?
The IUPAC name of 4-(2-hydroxypropyl)benzonitrile (CID 66671297) is 4-(2-hydroxypropyl)benzonitrile.
What is the SMILES notation for 4-(2-hydroxypropyl)benzonitrile?
The canonical SMILES for 4-(2-hydroxypropyl)benzonitrile is CC(O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-hydroxypropyl)benzonitrile?
The InChIKey is CGESNERMXNICBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-8(12)6-9-2-4-10(7-11)5-3-9/h2-5,8,12H,6H2,1H3.
What are the key properties of 4-(2-hydroxypropyl)benzonitrile?
4-(2-hydroxypropyl)benzonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropyl)benzonitrile is sourced from PubChem (CID 66671297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).