3-methyl-1,2-oxazole-5-carbonitrile

C5H4N2O — CID 21271257

IUPAC3-methyl-1,2-oxazole-5-carbonitrile
SMILESCc1cc(C#N)on1
InChIInChI=1S/C5H4N2O/c1-4-2-5(3-6)8-7-4/h2H,1H3
InChIKeyCWGHXEQLWFSUBS-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.85
Rot. Bonds

About 3-methyl-1,2-oxazole-5-carbonitrile

3-methyl-1,2-oxazole-5-carbonitrile (PubChem CID 21271257) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is 3-methyl-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-1,2-oxazole-5-carbonitrile
PubChem CID21271257
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Name3-methyl-1,2-oxazole-5-carbonitrile
SMILESCc1cc(C#N)on1
InChIInChI=1S/C5H4N2O/c1-4-2-5(3-6)8-7-4/h2H,1H3
InChIKeyCWGHXEQLWFSUBS-UHFFFAOYSA-N
XLogP0.85
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-oxazole-5-carbonitrile?
The IUPAC name of 3-methyl-1,2-oxazole-5-carbonitrile (CID 21271257) is 3-methyl-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 3-methyl-1,2-oxazole-5-carbonitrile is Cc1cc(C#N)on1.
What is the InChIKey of 3-methyl-1,2-oxazole-5-carbonitrile?
The InChIKey is CWGHXEQLWFSUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c1-4-2-5(3-6)8-7-4/h2H,1H3.
What are the key properties of 3-methyl-1,2-oxazole-5-carbonitrile?
3-methyl-1,2-oxazole-5-carbonitrile has a molecular weight of 108.10 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 21271257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).