2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid

C12H8N2O3 — CID 22282481

IUPAC2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid
SMILESN#Cc1cccc(-c2ocnc2CC(=O)O)c1
InChIInChI=1S/C12H8N2O3/c13-6-8-2-1-3-9(4-8)12-10(5-11(15)16)14-7-17-12/h1-4,7H,5H2,(H,15,16)
InChIKeyWUZQFBOBDJALJG-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.84
Rot. Bonds3

About 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid

2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid (PubChem CID 22282481) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid
PubChem CID22282481
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid
SMILESN#Cc1cccc(-c2ocnc2CC(=O)O)c1
InChIInChI=1S/C12H8N2O3/c13-6-8-2-1-3-9(4-8)12-10(5-11(15)16)14-7-17-12/h1-4,7H,5H2,(H,15,16)
InChIKeyWUZQFBOBDJALJG-UHFFFAOYSA-N
XLogP1.84
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
3-[4-(chloromethyl)-1,2-oxazol-5-yl]benzonitrile
CID 65240144
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 10633207
2-[2-[bis(4-fluorophenyl)methyl]-4-(3-cyanophenyl)-1,3-thiazol-5-yl]acetic acid
CID 46230425
2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetic acid
CID 11953086
1-[(1R)-2-amino-1-(3-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid
CID 125454213
2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid
CID 86301132
2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 43671541
3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 10656346
2-[5-(3-cyanophenyl)-2-oxo-1-pyridinyl]acetic acid
CID 169213986
5-[3-(hydroxymethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 66928357

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid (CID 22282481) is 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid is N#Cc1cccc(-c2ocnc2CC(=O)O)c1.
What is the InChIKey of 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid?
The InChIKey is WUZQFBOBDJALJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c13-6-8-2-1-3-9(4-8)12-10(5-11(15)16)14-7-17-12/h1-4,7H,5H2,(H,15,16).
What are the key properties of 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid?
2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid has a molecular weight of 228.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-cyanophenyl)-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 22282481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).