2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile

C7H8N2O2 — CID 83857117

IUPAC2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile
SMILESCC(C#N)C1=NOC(=O)C1C
InChIInChI=1S/C7H8N2O2/c1-4(3-8)6-5(2)7(10)11-9-6/h4-5H,1-2H3
InChIKeyNTHAWGPLAJOMKM-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.69
Rot. Bonds1

About 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile

2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile (PubChem CID 83857117) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile
PubChem CID83857117
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile
SMILESCC(C#N)C1=NOC(=O)C1C
InChIInChI=1S/C7H8N2O2/c1-4(3-8)6-5(2)7(10)11-9-6/h4-5H,1-2H3
InChIKeyNTHAWGPLAJOMKM-UHFFFAOYSA-N
XLogP0.69
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile?
The IUPAC name of 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile (CID 83857117) is 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile.
What is the SMILES notation for 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile?
The canonical SMILES for 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile is CC(C#N)C1=NOC(=O)C1C.
What is the InChIKey of 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile?
The InChIKey is NTHAWGPLAJOMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-4(3-8)6-5(2)7(10)11-9-6/h4-5H,1-2H3.
What are the key properties of 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile?
2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile has a molecular weight of 152.15 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)propanenitrile is sourced from PubChem (CID 83857117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).