3,5-dimethyl-1,2-oxazole-4-carbonitrile

C6H6N2O — CID 2776140

IUPAC3,5-dimethyl-1,2-oxazole-4-carbonitrile
SMILESCc1noc(C)c1C#N
InChIInChI=1S/C6H6N2O/c1-4-6(3-7)5(2)9-8-4/h1-2H3
InChIKeyNBLIVFMKDQOTHN-UHFFFAOYSA-N
MW122.13 g/mol
LogP1.16
Rot. Bonds

About 3,5-dimethyl-1,2-oxazole-4-carbonitrile

3,5-dimethyl-1,2-oxazole-4-carbonitrile (PubChem CID 2776140) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 3,5-dimethyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-dimethyl-1,2-oxazole-4-carbonitrile
PubChem CID2776140
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name3,5-dimethyl-1,2-oxazole-4-carbonitrile
SMILESCc1noc(C)c1C#N
InChIInChI=1S/C6H6N2O/c1-4-6(3-7)5(2)9-8-4/h1-2H3
InChIKeyNBLIVFMKDQOTHN-UHFFFAOYSA-N
XLogP1.16
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3,5-dimethyl-1,2-oxazole-4-carbonitrile (CID 2776140) is 3,5-dimethyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3,5-dimethyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3,5-dimethyl-1,2-oxazole-4-carbonitrile is Cc1noc(C)c1C#N.
What is the InChIKey of 3,5-dimethyl-1,2-oxazole-4-carbonitrile?
The InChIKey is NBLIVFMKDQOTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-4-6(3-7)5(2)9-8-4/h1-2H3.
What are the key properties of 3,5-dimethyl-1,2-oxazole-4-carbonitrile?
3,5-dimethyl-1,2-oxazole-4-carbonitrile has a molecular weight of 122.13 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 2776140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).