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

C8H9ClN2O — CID 137347408

IUPAC2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile
SMILESCC(C)(C)c1nc(C#N)c(Cl)o1
InChIInChI=1S/C8H9ClN2O/c1-8(2,3)7-11-5(4-10)6(9)12-7/h1-3H3
InChIKeyATBUARWKVMYXOR-UHFFFAOYSA-N
MW184.63 g/mol
LogP2.50
Rot. Bonds

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

2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile (PubChem CID 137347408) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile
PubChem CID137347408
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile
SMILESCC(C)(C)c1nc(C#N)c(Cl)o1
InChIInChI=1S/C8H9ClN2O/c1-8(2,3)7-11-5(4-10)6(9)12-7/h1-3H3
InChIKeyATBUARWKVMYXOR-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

2-tert-butyl-5-chloro-4-fluoro-1,3-oxazole
CID 146378622
2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile
CID 170983610
2-(2-hydroxypropan-2-yl)-5-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 169163366
5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
CID 82373257
2-tert-butyl-5-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983634
2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983660
2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983631
CID 159015287
CID 159015287
2-tert-butyl-5-[4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336527
2-tert-butyl-5-[[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35043823
2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile
CID 170983681
2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile
CID 170774971

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile (CID 137347408) is 2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile is CC(C)(C)c1nc(C#N)c(Cl)o1.
What is the InChIKey of 2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile?
The InChIKey is ATBUARWKVMYXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c1-8(2,3)7-11-5(4-10)6(9)12-7/h1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile?
2-tert-butyl-5-chloro-1,3-oxazole-4-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 2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 137347408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).