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'}

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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).