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

C8H9ClN2O — CID 82373257

IUPAC5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
SMILESCC(C)(C)c1onc(C#N)c1Cl
InChIInChI=1S/C8H9ClN2O/c1-8(2,3)7-6(9)5(4-10)11-12-7/h1-3H3
InChIKeyYQKMDDLSQBJFAG-UHFFFAOYSA-N
MW184.63 g/mol
LogP2.50
Rot. Bonds

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

5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile (PubChem CID 82373257) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
PubChem CID82373257
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
SMILESCC(C)(C)c1onc(C#N)c1Cl
InChIInChI=1S/C8H9ClN2O/c1-8(2,3)7-6(9)5(4-10)11-12-7/h1-3H3
InChIKeyYQKMDDLSQBJFAG-UHFFFAOYSA-N
XLogP2.50
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-4-chloro-1,2-oxazol-3-amine
CID 79555596
4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile
CID 59233358
2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile
CID 137347408
5-tert-butyl-3-chloro-1,2-oxazol-4-amine
CID 82411326
4-chloro-5-(4-methoxyphenyl)-1,2-oxazole-3-carbonitrile
CID 82373262
5-amino-4-methyl-1,2-oxazole-3-carbonitrile
CID 90903187
4-bromo-5-methyl-1,2-oxazole-3-carbonitrile
CID 116858984
3,4,5-tritert-butyl-1,2-oxazole
CID 21040090
1-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-3-methylimidazolidin-2-one
CID 13489610
5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile
CID 142474447
4-bromo-5-tert-butyl-3-methyl-1,2-oxazole
CID 135170621
3,4,5,6-tetrachloropyridine-2-carbonitrile
CID 141345304

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile (CID 82373257) is 5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile is CC(C)(C)c1onc(C#N)c1Cl.
What is the InChIKey of 5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile?
The InChIKey is YQKMDDLSQBJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c1-8(2,3)7-6(9)5(4-10)11-12-7/h1-3H3.
What are the key properties of 5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile?
5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile has a molecular weight of 184.63 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 82373257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).