2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile

C11H9NO4 — CID 171870422

IUPAC2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C11H9NO4/c12-4-9(13)10(14)6-1-2-8-7(3-6)5-16-11(8)15/h1-3,9-10,13-14H,5H2
InChIKeyCILUOVFNFGDWEQ-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.27
Rot. Bonds2

About 2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile

2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile (PubChem CID 171870422) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile
PubChem CID171870422
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C11H9NO4/c12-4-9(13)10(14)6-1-2-8-7(3-6)5-16-11(8)15/h1-3,9-10,13-14H,5H2
InChIKeyCILUOVFNFGDWEQ-UHFFFAOYSA-N
XLogP0.27
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile (CID 171870422) is 2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile is N#CC(O)C(O)c1ccc2c(c1)COC2=O.
What is the InChIKey of 2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile?
The InChIKey is CILUOVFNFGDWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c12-4-9(13)10(14)6-1-2-8-7(3-6)5-16-11(8)15/h1-3,9-10,13-14H,5H2.
What are the key properties of 2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile?
2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile has a molecular weight of 219.20 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile is sourced from PubChem (CID 171870422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).