3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile

C12H12N4O — CID 121015215

IUPAC3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile
SMILESN#CCCN(N)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C12H12N4O/c13-7-4-8-16(14)12-15-9-11(17-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8,14H2
InChIKeyLNHAXEYGYAQSBA-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.94
Rot. Bonds4

About 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile

3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile (PubChem CID 121015215) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile
PubChem CID121015215
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile
SMILESN#CCCN(N)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C12H12N4O/c13-7-4-8-16(14)12-15-9-11(17-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8,14H2
InChIKeyLNHAXEYGYAQSBA-UHFFFAOYSA-N
XLogP1.94
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile (CID 121015215) is 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile is N#CCCN(N)c1ncc(-c2ccccc2)o1.
What is the InChIKey of 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile?
The InChIKey is LNHAXEYGYAQSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-7-4-8-16(14)12-15-9-11(17-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8,14H2.
What are the key properties of 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile?
3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile has a molecular weight of 228.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(5-phenyl-1,3-oxazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 121015215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).