3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile

C11H6ClFN2O — CID 2736580

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1onc(-c2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C11H6ClFN2O/c1-6-7(5-14)11(15-16-6)10-8(12)3-2-4-9(10)13/h2-4H,1H3
InChIKeyODJAAPYNVRPGAG-UHFFFAOYSA-N
MW236.63 g/mol
LogP3.31
Rot. Bonds1

About 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile

3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile (PubChem CID 2736580) has the molecular formula C11H6ClFN2O and a molecular weight of 236.63 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
PubChem CID2736580
Molecular FormulaC11H6ClFN2O
Molecular Weight236.63 g/mol
Exact Mass236.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1onc(-c2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C11H6ClFN2O/c1-6-7(5-14)11(15-16-6)10-8(12)3-2-4-9(10)13/h2-4H,1H3
InChIKeyODJAAPYNVRPGAG-UHFFFAOYSA-N
XLogP3.31
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.63
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride
CID 78212
3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbothioamide
CID 2780924
4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-
CID 96590
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride
CID 2736581
Methanone, (3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl)phenyl-
CID 2805168
3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 653647
3-(2-Chloro-6-fluorophenyl)-5-[2-(dimethylamino)vinyl]-4-isoxazolecarbonitrile
CID 1473179
3-(2-Chlorophenyl)-5-methyl-4-phenyl-1,2-oxazole
CID 57780773
3-(2-Chlorophenyl)-5-[2-(dimethylamino)-1-formylvinyl]-4-isoxazolecarbonitrile
CID 1486173
1-[3-(2,4-Dichlorophenyl)-5-methylisoxazol-4-yl]ethan-1-one
CID 2745589
[3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl](4-fluorophenyl)methanone
CID 2805187
2,6-dichloro-N-({[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}oxy)benzenecarboximidoyl cyanide
CID 9580762

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile (CID 2736580) is 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile is Cc1onc(-c2c(F)cccc2Cl)c1C#N.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile?
The InChIKey is ODJAAPYNVRPGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O/c1-6-7(5-14)11(15-16-6)10-8(12)3-2-4-9(10)13/h2-4H,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile?
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile has a molecular weight of 236.63 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 2736580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).