3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile

C12H10N2O3 — CID 776477

IUPAC3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile
SMILESCOc1cccc(-c2cc(C#N)on2)c1OC
InChIInChI=1S/C12H10N2O3/c1-15-11-5-3-4-9(12(11)16-2)10-6-8(7-13)17-14-10/h3-6H,1-2H3
InChIKeyJWOKZICOYQYZME-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.23
Rot. Bonds3

About 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile

3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile (PubChem CID 776477) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile
PubChem CID776477
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile
SMILESCOc1cccc(-c2cc(C#N)on2)c1OC
InChIInChI=1S/C12H10N2O3/c1-15-11-5-3-4-9(12(11)16-2)10-6-8(7-13)17-14-10/h3-6H,1-2H3
InChIKeyJWOKZICOYQYZME-UHFFFAOYSA-N
XLogP2.23
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile (CID 776477) is 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile is COc1cccc(-c2cc(C#N)on2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile?
The InChIKey is JWOKZICOYQYZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-15-11-5-3-4-9(12(11)16-2)10-6-8(7-13)17-14-10/h3-6H,1-2H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile?
3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile has a molecular weight of 230.22 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 776477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).