3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid

C9H7NO4 — CID 71756614

IUPAC3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid
SMILESCn1c(=O)oc2c(C(=O)O)cccc21
InChIInChI=1S/C9H7NO4/c1-10-6-4-2-3-5(8(11)12)7(6)14-9(10)13/h2-4H,1H3,(H,11,12)
InChIKeyKZUACDDPWCQMEY-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.83
Rot. Bonds1

About 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid

3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid (PubChem CID 71756614) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid
PubChem CID71756614
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid
SMILESCn1c(=O)oc2c(C(=O)O)cccc21
InChIInChI=1S/C9H7NO4/c1-10-6-4-2-3-5(8(11)12)7(6)14-9(10)13/h2-4H,1H3,(H,11,12)
InChIKeyKZUACDDPWCQMEY-UHFFFAOYSA-N
XLogP0.83
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid (CID 71756614) is 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid is Cn1c(=O)oc2c(C(=O)O)cccc21.
What is the InChIKey of 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is KZUACDDPWCQMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-10-6-4-2-3-5(8(11)12)7(6)14-9(10)13/h2-4H,1H3,(H,11,12).
What are the key properties of 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid?
3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 193.16 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 71756614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).