2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile

C13H11NO2 — CID 171870416

IUPAC2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
SMILESN#CC(O)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C13H11NO2/c14-8-12(15)13(16)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13,15-16H
InChIKeyHASLIFGOGGEJPA-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.76
Rot. Bonds2

About 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile

2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile (PubChem CID 171870416) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
PubChem CID171870416
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
SMILESN#CC(O)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C13H11NO2/c14-8-12(15)13(16)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13,15-16H
InChIKeyHASLIFGOGGEJPA-UHFFFAOYSA-N
XLogP1.76
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile
CID 100997633
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
naphthalen-2-ylmethanediol
CID 22496827
2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
CID 171871202
2-naphthalen-2-yl-2-phenylacetonitrile
CID 44719900
2,3-dihydroxy-3-(3-hydroxyphenyl)propanenitrile
CID 171869668
(1S,2S)-1-naphthalen-2-yl-2-phenyl-2-sulfanylethanol
CID 10802720
2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile
CID 171870442
amino(naphthalen-2-yl)methanol
CID 57110079
2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile
CID 103376285
3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871320
(2R,3S)-3-(2,6-diethylphenyl)-3-hydroxy-2-naphthalen-2-ylpropanenitrile
CID 11991418

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile?
The IUPAC name of 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile (CID 171870416) is 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile is N#CC(O)C(O)c1ccc2ccccc2c1.
What is the InChIKey of 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile?
The InChIKey is HASLIFGOGGEJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c14-8-12(15)13(16)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13,15-16H.
What are the key properties of 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile?
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile has a molecular weight of 213.24 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile is sourced from PubChem (CID 171870416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).