5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid

C14H12N2O5 — CID 82371313

IUPAC5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(-c2ccc3c(c2)NC(=O)C(C)O3)c1C(=O)O
InChIInChI=1S/C14H12N2O5/c1-6-11(14(18)19)12(16-21-6)8-3-4-10-9(5-8)15-13(17)7(2)20-10/h3-5,7H,1-2H3,(H,15,17)(H,18,19)
InChIKeyPVSASJAUTZGXPX-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.07
Rot. Bonds2

About 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid

5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid (PubChem CID 82371313) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid
PubChem CID82371313
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(-c2ccc3c(c2)NC(=O)C(C)O3)c1C(=O)O
InChIInChI=1S/C14H12N2O5/c1-6-11(14(18)19)12(16-21-6)8-3-4-10-9(5-8)15-13(17)7(2)20-10/h3-5,7H,1-2H3,(H,15,17)(H,18,19)
InChIKeyPVSASJAUTZGXPX-UHFFFAOYSA-N
XLogP2.07
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid (CID 82371313) is 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid is Cc1onc(-c2ccc3c(c2)NC(=O)C(C)O3)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is PVSASJAUTZGXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-6-11(14(18)19)12(16-21-6)8-3-4-10-9(5-8)15-13(17)7(2)20-10/h3-5,7H,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid?
5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 82371313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).