3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid

C12H8N2O4 — CID 117361903

IUPAC3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1nc2cccc(-c3cc(C(=O)O)on3)c2o1
InChIInChI=1S/C12H8N2O4/c1-6-13-8-4-2-3-7(11(8)17-6)9-5-10(12(15)16)18-14-9/h2-5H,1H3,(H,15,16)
InChIKeyOHKZRKQXLQBYBU-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.49
Rot. Bonds2

About 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid

3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117361903) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117361903
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1nc2cccc(-c3cc(C(=O)O)on3)c2o1
InChIInChI=1S/C12H8N2O4/c1-6-13-8-4-2-3-7(11(8)17-6)9-5-10(12(15)16)18-14-9/h2-5H,1H3,(H,15,16)
InChIKeyOHKZRKQXLQBYBU-UHFFFAOYSA-N
XLogP2.49
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117411899
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
CID 104504438
5-methyl-2-[3-(2-methyl-1,3-benzoxazol-7-yl)-1H-pyrazol-5-yl]phenol
CID 3493364
3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117407248
3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124
3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117331917
3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117487124
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506
3-[4-(1-benzofuran-7-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 167779226

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid (CID 117361903) is 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid is Cc1nc2cccc(-c3cc(C(=O)O)on3)c2o1.
What is the InChIKey of 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is OHKZRKQXLQBYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c1-6-13-8-4-2-3-7(11(8)17-6)9-5-10(12(15)16)18-14-9/h2-5H,1H3,(H,15,16).
What are the key properties of 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid?
3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117361903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).