3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile

C10H11NO3 — CID 171900402

IUPAC3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
SMILESN#CCC(O)C(O)c1ccccc1O
InChIInChI=1S/C10H11NO3/c11-6-5-9(13)10(14)7-3-1-2-4-8(7)12/h1-4,9-10,12-14H,5H2
InChIKeyQWMUYLUSUJEFNI-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.70
Rot. Bonds3

About 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile

3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile (PubChem CID 171900402) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
PubChem CID171900402
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
SMILESN#CCC(O)C(O)c1ccccc1O
InChIInChI=1S/C10H11NO3/c11-6-5-9(13)10(14)7-3-1-2-4-8(7)12/h1-4,9-10,12-14H,5H2
InChIKeyQWMUYLUSUJEFNI-UHFFFAOYSA-N
XLogP0.70
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212
3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile
CID 171900977
4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
CID 171901327
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
CID 171901139
methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
CID 171902116
4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900878
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
4-(2,5-dibromophenyl)-3,4-dihydroxybutanenitrile
CID 171902047

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile (CID 171900402) is 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile is N#CCC(O)C(O)c1ccccc1O.
What is the InChIKey of 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile?
The InChIKey is QWMUYLUSUJEFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c11-6-5-9(13)10(14)7-3-1-2-4-8(7)12/h1-4,9-10,12-14H,5H2.
What are the key properties of 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile?
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile has a molecular weight of 193.20 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile is sourced from PubChem (CID 171900402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).