3-(3-hydroxyphenyl)butanenitrile

C10H11NO — CID 77440133

IUPAC3-(3-hydroxyphenyl)butanenitrile
SMILESCC(CC#N)c1cccc(O)c1
InChIInChI=1S/C10H11NO/c1-8(5-6-11)9-3-2-4-10(12)7-9/h2-4,7-8,12H,5H2,1H3
InChIKeyXGIRQNLEPWPBEW-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.41
Rot. Bonds2

About 3-(3-hydroxyphenyl)butanenitrile

3-(3-hydroxyphenyl)butanenitrile (PubChem CID 77440133) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)butanenitrile.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)butanenitrile
PubChem CID77440133
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-(3-hydroxyphenyl)butanenitrile
SMILESCC(CC#N)c1cccc(O)c1
InChIInChI=1S/C10H11NO/c1-8(5-6-11)9-3-2-4-10(12)7-9/h2-4,7-8,12H,5H2,1H3
InChIKeyXGIRQNLEPWPBEW-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-hydroxyphenyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279
3-fluoro-2-(3-hydroxyphenyl)propanenitrile
CID 131606676
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile
CID 62647469
3-[1-(dimethylamino)propan-2-yl]phenol
CID 3029890
3-(1-isocyanopropan-2-yl)phenol
CID 105431642
3-pentadecan-2-ylphenol
CID 57199867
3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339
3-[(2S)-2-amino-1-hydroxypropyl]phenol
CID 102328188
4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
CID 82038311
2-(diethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 43802702

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)butanenitrile?
The IUPAC name of 3-(3-hydroxyphenyl)butanenitrile (CID 77440133) is 3-(3-hydroxyphenyl)butanenitrile.
What is the SMILES notation for 3-(3-hydroxyphenyl)butanenitrile?
The canonical SMILES for 3-(3-hydroxyphenyl)butanenitrile is CC(CC#N)c1cccc(O)c1.
What is the InChIKey of 3-(3-hydroxyphenyl)butanenitrile?
The InChIKey is XGIRQNLEPWPBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-8(5-6-11)9-3-2-4-10(12)7-9/h2-4,7-8,12H,5H2,1H3.
What are the key properties of 3-(3-hydroxyphenyl)butanenitrile?
3-(3-hydroxyphenyl)butanenitrile has a molecular weight of 161.20 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)butanenitrile is sourced from PubChem (CID 77440133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).