3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile

C11H7ClN2O — CID 65240144

IUPAC3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2oncc2CCl)c1
InChIInChI=1S/C11H7ClN2O/c12-5-10-7-14-15-11(10)9-3-1-2-8(4-9)6-13/h1-4,7H,5H2
InChIKeySOHGLGPAIGZNES-UHFFFAOYSA-N
MW218.64 g/mol
LogP2.95
Rot. Bonds2

About 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile

3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile (PubChem CID 65240144) has the molecular formula C11H7ClN2O and a molecular weight of 218.64 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile
PubChem CID65240144
Molecular FormulaC11H7ClN2O
Molecular Weight218.64 g/mol
Exact Mass218.02
IUPAC Name3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2oncc2CCl)c1
InChIInChI=1S/C11H7ClN2O/c12-5-10-7-14-15-11(10)9-3-1-2-8(4-9)6-13/h1-4,7H,5H2
InChIKeySOHGLGPAIGZNES-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile?
The IUPAC name of 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile (CID 65240144) is 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile?
The canonical SMILES for 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile is N#Cc1cccc(-c2oncc2CCl)c1.
What is the InChIKey of 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile?
The InChIKey is SOHGLGPAIGZNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O/c12-5-10-7-14-15-11(10)9-3-1-2-8(4-9)6-13/h1-4,7H,5H2.
What are the key properties of 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile?
3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile has a molecular weight of 218.64 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 65240144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).