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

C12H10N2O3 — CID 57099117

IUPAC2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESN#Cc1ccc(C2=CC(CC(=O)O)ON2)cc1
InChIInChI=1S/C12H10N2O3/c13-7-8-1-3-9(4-2-8)11-5-10(17-14-11)6-12(15)16/h1-5,10,14H,6H2,(H,15,16)
InChIKeyGPMAPGYJMUANKL-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.28
Rot. Bonds3

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

2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 57099117) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID57099117
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESN#Cc1ccc(C2=CC(CC(=O)O)ON2)cc1
InChIInChI=1S/C12H10N2O3/c13-7-8-1-3-9(4-2-8)11-5-10(17-14-11)6-12(15)16/h1-5,10,14H,6H2,(H,15,16)
InChIKeyGPMAPGYJMUANKL-UHFFFAOYSA-N
XLogP1.28
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 57065536
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84626835
4-(2,6-dihydroxyphenyl)benzonitrile
CID 175279550
4-(4-cyanophenyl)but-3-ynoic acid
CID 91875085
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid
CID 67562460
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111792
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 57099117) is 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is N#Cc1ccc(C2=CC(CC(=O)O)ON2)cc1.
What is the InChIKey of 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is GPMAPGYJMUANKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c13-7-8-1-3-9(4-2-8)11-5-10(17-14-11)6-12(15)16/h1-5,10,14H,6H2,(H,15,16).
What are the key properties of 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 230.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 57099117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).