2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile

C13H9N5O2 — CID 123282257

IUPAC2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile
SMILESN#CC(C#N)/N=N/c1ccc(-c2cnco2)c(CO)c1
InChIInChI=1S/C13H9N5O2/c14-4-11(5-15)18-17-10-1-2-12(9(3-10)7-19)13-6-16-8-20-13/h1-3,6,8,11,19H,7H2/b18-17+
InChIKeyOCXNESHCFVYLGL-ISLYRVAYSA-N
MW267.25 g/mol
LogP2.33
Rot. Bonds4

About 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile

2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile (PubChem CID 123282257) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile
PubChem CID123282257
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile
SMILESN#CC(C#N)/N=N/c1ccc(-c2cnco2)c(CO)c1
InChIInChI=1S/C13H9N5O2/c14-4-11(5-15)18-17-10-1-2-12(9(3-10)7-19)13-6-16-8-20-13/h1-3,6,8,11,19H,7H2/b18-17+
InChIKeyOCXNESHCFVYLGL-ISLYRVAYSA-N
XLogP2.33
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile?
The IUPAC name of 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile (CID 123282257) is 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile.
What is the SMILES notation for 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile?
The canonical SMILES for 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile is N#CC(C#N)/N=N/c1ccc(-c2cnco2)c(CO)c1.
What is the InChIKey of 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile?
The InChIKey is OCXNESHCFVYLGL-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H9N5O2/c14-4-11(5-15)18-17-10-1-2-12(9(3-10)7-19)13-6-16-8-20-13/h1-3,6,8,11,19H,7H2/b18-17+.
What are the key properties of 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile?
2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile has a molecular weight of 267.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(hydroxymethyl)-4-(1,3-oxazol-5-yl)phenyl]diazenyl]propanedinitrile is sourced from PubChem (CID 123282257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).