2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile

C13H13NO3 — CID 171870968

IUPAC2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C13H13NO3/c14-7-12(16)13(17)9-5-4-8-2-1-3-11(15)10(8)6-9/h4-6,12-13,16-17H,1-3H2
InChIKeyBEPYIJSBMYZPBB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.12
Rot. Bonds2

About 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile

2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile (PubChem CID 171870968) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile
PubChem CID171870968
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C13H13NO3/c14-7-12(16)13(17)9-5-4-8-2-1-3-11(15)10(8)6-9/h4-6,12-13,16-17H,1-3H2
InChIKeyBEPYIJSBMYZPBB-UHFFFAOYSA-N
XLogP1.12
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile 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

2-(Hydroxymethyl)anthraquinone
CID 87014
1,4-Naphthalenedione, 6-(hydroxymethyl)-
CID 157948
7-(Hydroxymethyl)-2-methyl-1,4-naphthalenedione
CID 11820154
1-(3-Ethyl-4-(hydroxymethyl)phenyl)ethanone
CID 51358166
(3S*,4S*)-3,4-dihydroxy-7-methyl-3,4-dihydro-1(2H)-naphthalenone
CID 11745472
(3R*,4S*)-3,4-dihydroxy-7-methyl-3,4-dihydro-1(2H)-naphthalenone
CID 11830259
1-(Hydroxymethyl)anthracene-9,10-dione
CID 21847321
(1R)-(3-acetophenyl)-1,2-ethanediol
CID 59296755
6-(Hydroxymethyl)-1,4-anthracenedione.
CID 11402158
5-Hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 22337475
(7R,8R)-7,8-dihydroxy-8-methyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 44291885
(7S,8R)-7,8-dihydroxy-8-methyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 44291899

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile (CID 171870968) is 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile is N#CC(O)C(O)c1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile?
The InChIKey is BEPYIJSBMYZPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c14-7-12(16)13(17)9-5-4-8-2-1-3-11(15)10(8)6-9/h4-6,12-13,16-17H,1-3H2.
What are the key properties of 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile?
2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile has a molecular weight of 231.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile is sourced from PubChem (CID 171870968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).