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

C11H8N2O2 — CID 845058

IUPAC3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile
SMILESCOc1cccc(-c2cc(C#N)on2)c1
InChIInChI=1S/C11H8N2O2/c1-14-9-4-2-3-8(5-9)11-6-10(7-12)15-13-11/h2-6H,1H3
InChIKeyAUVHLFYHHHESGR-UHFFFAOYSA-N
MW200.20 g/mol
LogP2.22
Rot. Bonds2

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

3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile (PubChem CID 845058) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile
PubChem CID845058
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile
SMILESCOc1cccc(-c2cc(C#N)on2)c1
InChIInChI=1S/C11H8N2O2/c1-14-9-4-2-3-8(5-9)11-6-10(7-12)15-13-11/h2-6H,1H3
InChIKeyAUVHLFYHHHESGR-UHFFFAOYSA-N
XLogP2.22
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile?
The IUPAC name of 3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile (CID 845058) is 3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile is COc1cccc(-c2cc(C#N)on2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile?
The InChIKey is AUVHLFYHHHESGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-14-9-4-2-3-8(5-9)11-6-10(7-12)15-13-11/h2-6H,1H3.
What are the key properties of 3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile?
3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile has a molecular weight of 200.20 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 845058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).