5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile

C12H9ClN2O2 — CID 116858887

IUPAC5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C#N)no2)cc1Cl
InChIInChI=1S/C12H9ClN2O2/c1-2-16-11-4-3-8(5-10(11)13)12-6-9(7-14)15-17-12/h3-6H,2H2,1H3
InChIKeyKJQVONMJHKKOML-UHFFFAOYSA-N
MW248.67 g/mol
LogP3.27
Rot. Bonds3

About 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile

5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile (PubChem CID 116858887) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile
PubChem CID116858887
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C#N)no2)cc1Cl
InChIInChI=1S/C12H9ClN2O2/c1-2-16-11-4-3-8(5-10(11)13)12-6-9(7-14)15-17-12/h3-6H,2H2,1H3
InChIKeyKJQVONMJHKKOML-UHFFFAOYSA-N
XLogP3.27
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile (CID 116858887) is 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile is CCOc1ccc(-c2cc(C#N)no2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile?
The InChIKey is KJQVONMJHKKOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-2-16-11-4-3-8(5-10(11)13)12-6-9(7-14)15-17-12/h3-6H,2H2,1H3.
What are the key properties of 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile?
5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile has a molecular weight of 248.67 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).