3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid

C12H8N2O4 — CID 117361899

IUPAC3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1noc2cc(-c3cc(C(=O)O)on3)ccc12
InChIInChI=1S/C12H8N2O4/c1-6-8-3-2-7(4-10(8)17-13-6)9-5-11(12(15)16)18-14-9/h2-5H,1H3,(H,15,16)
InChIKeyPPMRVECEQZQJBY-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.49
Rot. Bonds2

About 3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid

3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117361899) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117361899
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1noc2cc(-c3cc(C(=O)O)on3)ccc12
InChIInChI=1S/C12H8N2O4/c1-6-8-3-2-7(4-10(8)17-13-6)9-5-11(12(15)16)18-14-9/h2-5H,1H3,(H,15,16)
InChIKeyPPMRVECEQZQJBY-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid (CID 117361899) is 3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid is Cc1noc2cc(-c3cc(C(=O)O)on3)ccc12.
What is the InChIKey of 3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is PPMRVECEQZQJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c1-6-8-3-2-7(4-10(8)17-13-6)9-5-11(12(15)16)18-14-9/h2-5H,1H3,(H,15,16).
What are the key properties of 3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid?
3-(3-methyl-1,2-benzoxazol-6-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-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117361899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).