3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile

C10H6N2O2 — CID 130170900

IUPAC3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(=O)o[nH]2)c1
InChIInChI=1S/C10H6N2O2/c11-6-7-2-1-3-8(4-7)9-5-10(13)14-12-9/h1-5,12H
InChIKeyWBIAOCZPBGFLHO-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.51
Rot. Bonds1

About 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile

3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile (PubChem CID 130170900) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile
PubChem CID130170900
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(=O)o[nH]2)c1
InChIInChI=1S/C10H6N2O2/c11-6-7-2-1-3-8(4-7)9-5-10(13)14-12-9/h1-5,12H
InChIKeyWBIAOCZPBGFLHO-UHFFFAOYSA-N
XLogP1.51
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Phenylmaleisoimide
CID 568654
(4Z)-3-Phenylisoxazole-4,5-dione 4-oxime
CID 234175
3-Phenyl-4-methyl-5-hydroxy-isoxazole
CID 576162
3-(4-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359316
3-[3-(Trifluoromethyl)phenyl]-1,2-oxazol-5-ol
CID 75359330
3-(2-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359324
3-(3-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359327
3-[3,5-Bis(trifluoromethyl)phenyl]-1,2-oxazol-5-ol
CID 75359332
3-(2,4-Difluorophenyl)-1,2-oxazol-5-ol
CID 75359343
3-(3,5-Difluorophenyl)-1,2-oxazol-5-ol
CID 75359344
3-(2,6-Difluorophenyl)-1,2-oxazol-5-ol
CID 75359345
3-(3,4-Difluorophenyl)-5-hydroxyisoxazole
CID 95656305

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile?
The IUPAC name of 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile (CID 130170900) is 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile.
What is the SMILES notation for 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile?
The canonical SMILES for 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile is N#Cc1cccc(-c2cc(=O)o[nH]2)c1.
What is the InChIKey of 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile?
The InChIKey is WBIAOCZPBGFLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c11-6-7-2-1-3-8(4-7)9-5-10(13)14-12-9/h1-5,12H.
What are the key properties of 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile?
3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile has a molecular weight of 186.17 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile is sourced from PubChem (CID 130170900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).