2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile

C11H7ClN2O — CID 45496834

IUPAC2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile
SMILESN#CCc1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C11H7ClN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)14-15-11/h1-4,7H,5H2
InChIKeyOCYYBECMRCHNOE-UHFFFAOYSA-N
MW218.64 g/mol
LogP3.06
Rot. Bonds2

About 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile

2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile (PubChem CID 45496834) has the molecular formula C11H7ClN2O and a molecular weight of 218.64 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile
PubChem CID45496834
Molecular FormulaC11H7ClN2O
Molecular Weight218.64 g/mol
Exact Mass218.02
IUPAC Name2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile
SMILESN#CCc1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C11H7ClN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)14-15-11/h1-4,7H,5H2
InChIKeyOCYYBECMRCHNOE-UHFFFAOYSA-N
XLogP3.06
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Diphenylisoxazole
CID 137292
3-Methyl-5-phenylisoxazole
CID 136804
5-(4-Chlorophenyl)isoxazole
CID 2735794
3-(p-Chlorophenyl)-5-phenylisoxazole
CID 279128
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
Isoxazole, 5-bromomethyl-3-(p-chlorophenyl)-
CID 21369
3-(Chloromethyl)-5-phenyl-1,2-oxazole
CID 1484769
5-Amino-3-(4-chlorophenyl)isoxazole
CID 2104062
3-(4-Chlorophenyl)-5-{[(cyclopropylcarbonyl)oxy]ethanimidoyl}isoxazole
CID 6346448
3-(4-Chlorophenyl)-5-{[(3-methylbutanoyl)oxy]ethanimidoyl}isoxazole
CID 6385992
3-(2-chlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
CID 1476881

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile?
The IUPAC name of 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile (CID 45496834) is 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile is N#CCc1cc(-c2ccc(Cl)cc2)on1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile?
The InChIKey is OCYYBECMRCHNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)14-15-11/h1-4,7H,5H2.
What are the key properties of 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile?
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile has a molecular weight of 218.64 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile is sourced from PubChem (CID 45496834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).