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

C11H8N2O3 — CID 57143263

IUPAC3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESN#Cc1ccc(C2=CC(C(=O)O)ON2)cc1
InChIInChI=1S/C11H8N2O3/c12-6-7-1-3-8(4-2-7)9-5-10(11(14)15)16-13-9/h1-5,10,13H,(H,14,15)
InChIKeyGMMNDQSNVXWRGW-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.89
Rot. Bonds2

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

3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 57143263) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID57143263
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESN#Cc1ccc(C2=CC(C(=O)O)ON2)cc1
InChIInChI=1S/C11H8N2O3/c12-6-7-1-3-8(4-2-7)9-5-10(11(14)15)16-13-9/h1-5,10,13H,(H,14,15)
InChIKeyGMMNDQSNVXWRGW-UHFFFAOYSA-N
XLogP0.89
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56974051
3-(2-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56980972
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
4-[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 91143620
3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
CID 91203426
5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylic acid
CID 19976915
4-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 56984065
3-Phenyl-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57036549
3-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 57065536
Methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57076786

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 57143263) is 3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid is N#Cc1ccc(C2=CC(C(=O)O)ON2)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is GMMNDQSNVXWRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-6-7-1-3-8(4-2-7)9-5-10(11(14)15)16-13-9/h1-5,10,13H,(H,14,15).
What are the key properties of 3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 216.20 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 57143263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).