3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile

C12H13NO2 — CID 130034806

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile
SMILESCC(C)(C)C(=O)c1cc(C#N)ccc1O
InChIInChI=1S/C12H13NO2/c1-12(2,3)11(15)9-6-8(7-13)4-5-10(9)14/h4-6,14H,1-3H3
InChIKeyGMTXGWOWYKHXSD-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.49
Rot. Bonds1

About 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile

3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile (PubChem CID 130034806) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile
PubChem CID130034806
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile
SMILESCC(C)(C)C(=O)c1cc(C#N)ccc1O
InChIInChI=1S/C12H13NO2/c1-12(2,3)11(15)9-6-8(7-13)4-5-10(9)14/h4-6,14H,1-3H3
InChIKeyGMTXGWOWYKHXSD-UHFFFAOYSA-N
XLogP2.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
CID 70878550
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
5-tert-butyl-N-(2-chloro-4-cyanophenyl)-2-hydroxybenzamide
CID 86273414
1-(2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 11586385
3-(deuteriomethyl)-4-hydroxybenzonitrile
CID 170699485
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
N-(5-cyano-2-methylphenyl)-2,5-dihydroxybenzamide
CID 107721998
N-(4-cyanophenyl)-2-hydroxy-5-methylbenzamide
CID 5274068
1-(5-benzyl-2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 63490073
methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate
CID 68720166
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile (CID 130034806) is 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile is CC(C)(C)C(=O)c1cc(C#N)ccc1O.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile?
The InChIKey is GMTXGWOWYKHXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2,3)11(15)9-6-8(7-13)4-5-10(9)14/h4-6,14H,1-3H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile?
3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 130034806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).