4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile

C16H13NO2 — CID 138971586

IUPAC4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile
SMILESCC(=O)c1c(C)cc(-c2ccc(C#N)cc2)cc1O
InChIInChI=1S/C16H13NO2/c1-10-7-14(8-15(19)16(10)11(2)18)13-5-3-12(9-17)4-6-13/h3-8,19H,1-2H3
InChIKeyBDCBKVQYCCBAAH-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.44
Rot. Bonds2

About 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile

4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile (PubChem CID 138971586) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile
PubChem CID138971586
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile
SMILESCC(=O)c1c(C)cc(-c2ccc(C#N)cc2)cc1O
InChIInChI=1S/C16H13NO2/c1-10-7-14(8-15(19)16(10)11(2)18)13-5-3-12(9-17)4-6-13/h3-8,19H,1-2H3
InChIKeyBDCBKVQYCCBAAH-UHFFFAOYSA-N
XLogP3.44
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-cyanophenyl)-2-hydroxybenzonitrile
CID 53219846
4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
CID 153386590
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
CID 42636825
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
CID 163755510
S-[[3-(acetylsulfanylmethyl)-5-[4-(4-cyanophenyl)phenyl]phenyl]methyl] ethanethioate
CID 24751817
4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile
CID 153386607
3-(4-hydroxy-3-methylphenyl)-4-methylbenzonitrile
CID 134423454
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-(4-acetylthiophen-2-yl)benzonitrile
CID 134858028
4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile
CID 87782492

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile?
The IUPAC name of 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile (CID 138971586) is 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile.
What is the SMILES notation for 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile?
The canonical SMILES for 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile is CC(=O)c1c(C)cc(-c2ccc(C#N)cc2)cc1O.
What is the InChIKey of 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile?
The InChIKey is BDCBKVQYCCBAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-10-7-14(8-15(19)16(10)11(2)18)13-5-3-12(9-17)4-6-13/h3-8,19H,1-2H3.
What are the key properties of 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile?
4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile has a molecular weight of 251.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile is sourced from PubChem (CID 138971586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).