3,4-dihydroxy-4-quinolin-2-ylbutanenitrile

C13H12N2O2 — CID 171901182

IUPAC3,4-dihydroxy-4-quinolin-2-ylbutanenitrile
SMILESN#CCC(O)C(O)c1ccc2ccccc2n1
InChIInChI=1S/C13H12N2O2/c14-8-7-12(16)13(17)11-6-5-9-3-1-2-4-10(9)15-11/h1-6,12-13,16-17H,7H2
InChIKeyRFXPFKLFDXFQGH-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.54
Rot. Bonds3

About 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile

3,4-dihydroxy-4-quinolin-2-ylbutanenitrile (PubChem CID 171901182) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-quinolin-2-ylbutanenitrile
PubChem CID171901182
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3,4-dihydroxy-4-quinolin-2-ylbutanenitrile
SMILESN#CCC(O)C(O)c1ccc2ccccc2n1
InChIInChI=1S/C13H12N2O2/c14-8-7-12(16)13(17)11-6-5-9-3-1-2-4-10(9)15-11/h1-6,12-13,16-17H,7H2
InChIKeyRFXPFKLFDXFQGH-UHFFFAOYSA-N
XLogP1.54
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-quinolin-2-ylbutane-1,2-diol
CID 171881473
4-(5-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900675
4-(6-amino-2-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900419
S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
CID 170822150
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
2-amino-1-quinolin-2-ylbutan-1-ol
CID 64955097
4-(6-hydrazinyl-2-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900776
amino(quinolin-2-yl)methanol
CID 154237779
(1S)-2-amino-1-quinolin-2-ylethanol
CID 96808696
3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile
CID 171901126
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
6-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171900634

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile?
The IUPAC name of 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile (CID 171901182) is 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile is N#CCC(O)C(O)c1ccc2ccccc2n1.
What is the InChIKey of 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile?
The InChIKey is RFXPFKLFDXFQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-8-7-12(16)13(17)11-6-5-9-3-1-2-4-10(9)15-11/h1-6,12-13,16-17H,7H2.
What are the key properties of 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile?
3,4-dihydroxy-4-quinolin-2-ylbutanenitrile has a molecular weight of 228.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-quinolin-2-ylbutanenitrile is sourced from PubChem (CID 171901182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).