4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile

C12H13NO4 — CID 171901250

IUPAC4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
SMILESCC(=O)c1cc(C(O)C(O)CC#N)ccc1O
InChIInChI=1S/C12H13NO4/c1-7(14)9-6-8(2-3-10(9)15)12(17)11(16)4-5-13/h2-3,6,11-12,15-17H,4H2,1H3
InChIKeyDCQNYJBEDFOINN-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.90
Rot. Bonds4

About 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile

4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171901250) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
PubChem CID171901250
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
SMILESCC(=O)c1cc(C(O)C(O)CC#N)ccc1O
InChIInChI=1S/C12H13NO4/c1-7(14)9-6-8(2-3-10(9)15)12(17)11(16)4-5-13/h2-3,6,11-12,15-17H,4H2,1H3
InChIKeyDCQNYJBEDFOINN-UHFFFAOYSA-N
XLogP0.90
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile 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

1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830168

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile (CID 171901250) is 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile is CC(=O)c1cc(C(O)C(O)CC#N)ccc1O.
What is the InChIKey of 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is DCQNYJBEDFOINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(14)9-6-8(2-3-10(9)15)12(17)11(16)4-5-13/h2-3,6,11-12,15-17H,4H2,1H3.
What are the key properties of 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile?
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 235.24 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).