3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid

C11H6N2O4 — CID 117331917

IUPAC3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3oncc23)no1
InChIInChI=1S/C11H6N2O4/c14-11(15)10-4-8(13-17-10)6-2-1-3-9-7(6)5-12-16-9/h1-5H,(H,14,15)
InChIKeyGXEPGASOJAMRPG-UHFFFAOYSA-N
MW230.18 g/mol
LogP2.18
Rot. Bonds2

About 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid

3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117331917) has the molecular formula C11H6N2O4 and a molecular weight of 230.18 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117331917
Molecular FormulaC11H6N2O4
Molecular Weight230.18 g/mol
Exact Mass230.03
IUPAC Name3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3oncc23)no1
InChIInChI=1S/C11H6N2O4/c14-11(15)10-4-8(13-17-10)6-2-1-3-9-7(6)5-12-16-9/h1-5H,(H,14,15)
InChIKeyGXEPGASOJAMRPG-UHFFFAOYSA-N
XLogP2.18
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
CID 104504438
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-[2-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117411943
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124
3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117411899
3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117361903
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506
3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117411341
3-[2-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453435
3-(3-methyl-4-pyridinyl)-1,2-oxazole-5-carboxylic acid
CID 127020386

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid (CID 117331917) is 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cccc3oncc23)no1.
What is the InChIKey of 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is GXEPGASOJAMRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O4/c14-11(15)10-4-8(13-17-10)6-2-1-3-9-7(6)5-12-16-9/h1-5H,(H,14,15).
What are the key properties of 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid?
3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 230.18 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117331917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).