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

C12H9FN2O3 — CID 91203426

IUPAC3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C12H9FN2O3/c1-12(11(16)17)5-10(15-18-12)7-2-3-9(13)8(4-7)6-14/h2-5,15H,1H3,(H,16,17)
InChIKeyVLXUWQTZFZEZDQ-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.42
Rot. Bonds2

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

3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid (PubChem CID 91203426) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
PubChem CID91203426
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C12H9FN2O3/c1-12(11(16)17)5-10(15-18-12)7-2-3-9(13)8(4-7)6-14/h2-5,15H,1H3,(H,16,17)
InChIKeyVLXUWQTZFZEZDQ-UHFFFAOYSA-N
XLogP1.42
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56980972
methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
CID 57023863
3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57054153
3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57217620
3-(3-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57260376
3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid
CID 57294190
methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
CID 91396195
5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylic acid
CID 19976915
Methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57076786
3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57143263
3-(3-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57153705
3-(2-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57183001

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid (CID 91203426) is 3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)C=C(c2ccc(F)c(C#N)c2)NO1.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid?
The InChIKey is VLXUWQTZFZEZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-12(11(16)17)5-10(15-18-12)7-2-3-9(13)8(4-7)6-14/h2-5,15H,1H3,(H,16,17).
What are the key properties of 3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid?
3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid has a molecular weight of 248.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 91203426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).