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

C12H10N2O3 — CID 102725072

IUPAC3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C12H10N2O3/c1-12(11(15)16)6-10(14-17-12)9-4-2-8(7-13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyRAZIPZGULHZWSG-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.53
Rot. Bonds2

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

3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 102725072) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID102725072
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C12H10N2O3/c1-12(11(15)16)6-10(14-17-12)9-4-2-8(7-13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyRAZIPZGULHZWSG-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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Related Compounds

3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 10633207
(5S)-3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 93019883
(5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658934
3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 103693713
3-(furan-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 53323582
ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile
CID 123829563
5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 53016965
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051942
3-(3,5-dimethoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725076
(5R)-N,5-dimethyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051944
4-(5-benzyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile
CID 71554495
(5S)-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 7263720

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 102725072) is 3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2ccc(C#N)cc2)=NO1.
What is the InChIKey of 3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is RAZIPZGULHZWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-12(11(15)16)6-10(14-17-12)9-4-2-8(7-13)3-5-9/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(4-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-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 102725072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).