2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid

C12H8N2O3 — CID 58610248

IUPAC2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(C#N)cc2)oc1C(=O)O
InChIInChI=1S/C12H8N2O3/c1-7-10(12(15)16)17-11(14-7)9-4-2-8(6-13)3-5-9/h2-5H,1H3,(H,15,16)
InChIKeyQCDLUVPYWGJLSH-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.22
Rot. Bonds2

About 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid

2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid (PubChem CID 58610248) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
PubChem CID58610248
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(C#N)cc2)oc1C(=O)O
InChIInChI=1S/C12H8N2O3/c1-7-10(12(15)16)17-11(14-7)9-4-2-8(6-13)3-5-9/h2-5H,1H3,(H,15,16)
InChIKeyQCDLUVPYWGJLSH-UHFFFAOYSA-N
XLogP2.22
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid (CID 58610248) is 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid is Cc1nc(-c2ccc(C#N)cc2)oc1C(=O)O.
What is the InChIKey of 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is QCDLUVPYWGJLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c1-7-10(12(15)16)17-11(14-7)9-4-2-8(6-13)3-5-9/h2-5H,1H3,(H,15,16).
What are the key properties of 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid?
2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 228.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 58610248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).