5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid

C12H8N2O4 — CID 112753406

IUPAC5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
SMILESN#Cc1cccc(OCc2oncc2C(=O)O)c1
InChIInChI=1S/C12H8N2O4/c13-5-8-2-1-3-9(4-8)17-7-11-10(12(15)16)6-14-18-11/h1-4,6H,7H2,(H,15,16)
InChIKeyNQUJPFQYFFTDDL-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.82
Rot. Bonds4

About 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid

5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 112753406) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
PubChem CID112753406
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
SMILESN#Cc1cccc(OCc2oncc2C(=O)O)c1
InChIInChI=1S/C12H8N2O4/c13-5-8-2-1-3-9(4-8)17-7-11-10(12(15)16)6-14-18-11/h1-4,6H,7H2,(H,15,16)
InChIKeyNQUJPFQYFFTDDL-UHFFFAOYSA-N
XLogP1.82
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 117217446
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
3-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 60871497
4-(3-cyanophenoxy)but-2-enoic acid
CID 76940598
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
methyl 2-[2-[(3-cyanophenoxy)methyl]phenyl]acetate
CID 115460593
5-(phenoxymethyl)-1,2-oxazol-4-amine
CID 117217421
3-(pyridin-2-ylmethoxy)benzonitrile
CID 24695986
3-[(3-hydroxyphenoxy)methyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 117256906
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid (CID 112753406) is 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid is N#Cc1cccc(OCc2oncc2C(=O)O)c1.
What is the InChIKey of 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is NQUJPFQYFFTDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c13-5-8-2-1-3-9(4-8)17-7-11-10(12(15)16)6-14-18-11/h1-4,6H,7H2,(H,15,16).
What are the key properties of 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 112753406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).