2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile

C10H8N2O4 — CID 171870459

IUPAC2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H8N2O4/c11-4-7(13)9(14)5-1-2-6-8(3-5)16-10(15)12-6/h1-3,7,9,13-14H,(H,12,15)
InChIKeyGCTULZQMLXDQSA-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.04
Rot. Bonds2

About 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile

2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile (PubChem CID 171870459) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
PubChem CID171870459
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H8N2O4/c11-4-7(13)9(14)5-1-2-6-8(3-5)16-10(15)12-6/h1-3,7,9,13-14H,(H,12,15)
InChIKeyGCTULZQMLXDQSA-UHFFFAOYSA-N
XLogP0.04
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile
CID 171871070
3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116960715
3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 171877904
3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 82348543
2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116946233
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114996939
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile (CID 171870459) is 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile is N#CC(O)C(O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile?
The InChIKey is GCTULZQMLXDQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c11-4-7(13)9(14)5-1-2-6-8(3-5)16-10(15)12-6/h1-3,7,9,13-14H,(H,12,15).
What are the key properties of 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile?
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile has a molecular weight of 220.18 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile is sourced from PubChem (CID 171870459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).