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

C12H10N2O3 — CID 10633207

IUPAC3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C12H10N2O3/c1-12(11(15)16)6-10(14-17-12)9-4-2-3-8(5-9)7-13/h2-5H,6H2,1H3,(H,15,16)
InChIKeyBWIGMBDRFZIGQJ-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.53
Rot. Bonds2

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

3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 10633207) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID10633207
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C12H10N2O3/c1-12(11(15)16)6-10(14-17-12)9-4-2-3-8(5-9)7-13/h2-5H,6H2,1H3,(H,15,16)
InChIKeyBWIGMBDRFZIGQJ-UHFFFAOYSA-N
XLogP1.53
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 10633207) is 3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2cccc(C#N)c2)=NO1.
What is the InChIKey of 3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is BWIGMBDRFZIGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-12(11(15)16)6-10(14-17-12)9-4-2-3-8(5-9)7-13/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 230.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 10633207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).