4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile

C9H12N2O — CID 59233358

IUPAC4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile
SMILESCc1onc(C#N)c1C(C)(C)C
InChIInChI=1S/C9H12N2O/c1-6-8(9(2,3)4)7(5-10)11-12-6/h1-4H3
InChIKeyFACFDELIFSPKIS-UHFFFAOYSA-N
MW164.21 g/mol
LogP2.15
Rot. Bonds

About 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile

4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile (PubChem CID 59233358) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile
PubChem CID59233358
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile
SMILESCc1onc(C#N)c1C(C)(C)C
InChIInChI=1S/C9H12N2O/c1-6-8(9(2,3)4)7(5-10)11-12-6/h1-4H3
InChIKeyFACFDELIFSPKIS-UHFFFAOYSA-N
XLogP2.15
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-methyl-1,2-oxazole-3-carbonitrile
CID 116858984
5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
CID 82373257
5-amino-4-methyl-1,2-oxazole-3-carbonitrile
CID 90903187
4,5,6-tritert-butylpyridine-2,3-dicarbonitrile
CID 14321567
4-(1,1-difluoroethyl)-3,5-dimethyl-1,2-oxazole;ethane
CID 170592665
3,5-dimethyl-4-(3-methylpentan-3-yl)-1,2-oxazole
CID 129201550
2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile
CID 137347408
2-(3-methoxy-5-methyl-1,2-oxazol-4-yl)propan-2-amine
CID 82412489
3,4,5-trimethyl-1,2-oxazole
CID 25375
3-[(2-methylpropan-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62919079
3,4,5-tritert-butyl-1,2-oxazole
CID 21040090
4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile
CID 116859056

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile?
The IUPAC name of 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile (CID 59233358) is 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile is Cc1onc(C#N)c1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile?
The InChIKey is FACFDELIFSPKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-6-8(9(2,3)4)7(5-10)11-12-6/h1-4H3.
What are the key properties of 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile?
4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 59233358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).