4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile

C11H11NO2 — CID 82038311

IUPAC4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)c1cccc(O)c1
InChIInChI=1S/C11H11NO2/c1-8(5-6-12)11(14)9-3-2-4-10(13)7-9/h2-4,7-8,13H,5H2,1H3
InChIKeyKOXSOBUEGNICGY-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.12
Rot. Bonds3

About 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile

4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile (PubChem CID 82038311) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
PubChem CID82038311
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)c1cccc(O)c1
InChIInChI=1S/C11H11NO2/c1-8(5-6-12)11(14)9-3-2-4-10(13)7-9/h2-4,7-8,13H,5H2,1H3
InChIKeyKOXSOBUEGNICGY-UHFFFAOYSA-N
XLogP2.12
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
CID 66480613
4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 81436582
2-amino-1-(3-hydroxyphenyl)propan-1-one;hydrochloride
CID 22601034
4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
CID 54945510
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
(2S)-1-(3-hydroxyphenyl)-2-phenylbutan-1-one
CID 125480458
1-(3-hydroxyphenyl)-2,2-dimethoxyethanone
CID 19101529
4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
CID 174423861
1-(3-hydroxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 56974178
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile (CID 82038311) is 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile is CC(CC#N)C(=O)c1cccc(O)c1.
What is the InChIKey of 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile?
The InChIKey is KOXSOBUEGNICGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(5-6-12)11(14)9-3-2-4-10(13)7-9/h2-4,7-8,13H,5H2,1H3.
What are the key properties of 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile?
4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile has a molecular weight of 189.21 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 82038311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).