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

C6H6N2O2 — CID 83857108

IUPAC2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile
SMILESCC1C(=O)ON=C1CC#N
InChIInChI=1S/C6H6N2O2/c1-4-5(2-3-7)8-10-6(4)9/h4H,2H2,1H3
InChIKeyQCXKSIWFVDJPBJ-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.45
Rot. Bonds1

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

2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile (PubChem CID 83857108) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile
PubChem CID83857108
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile
SMILESCC1C(=O)ON=C1CC#N
InChIInChI=1S/C6H6N2O2/c1-4-5(2-3-7)8-10-6(4)9/h4H,2H2,1H3
InChIKeyQCXKSIWFVDJPBJ-UHFFFAOYSA-N
XLogP0.45
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.45
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)acetonitrile?
The IUPAC name of 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile (CID 83857108) is 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile?
The canonical SMILES for 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile is CC1C(=O)ON=C1CC#N.
What is the InChIKey of 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile?
The InChIKey is QCXKSIWFVDJPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-4-5(2-3-7)8-10-6(4)9/h4H,2H2,1H3.
What are the key properties of 2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile?
2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile has a molecular weight of 138.13 g/mol, XLogP of 0.45, 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)acetonitrile is sourced from PubChem (CID 83857108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).