2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid

C12H13NO4 — CID 82496514

IUPAC2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H13NO4/c1-7(12(15)16)8-3-4-10-9(5-8)13(2)11(14)6-17-10/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyNCKASVQJQMGSGQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.23
Rot. Bonds2

About 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid

2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid (PubChem CID 82496514) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
PubChem CID82496514
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H13NO4/c1-7(12(15)16)8-3-4-10-9(5-8)13(2)11(14)6-17-10/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyNCKASVQJQMGSGQ-UHFFFAOYSA-N
XLogP1.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid?
The IUPAC name of 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid (CID 82496514) is 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid.
What is the SMILES notation for 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid?
The canonical SMILES for 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid?
The InChIKey is NCKASVQJQMGSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(12(15)16)8-3-4-10-9(5-8)13(2)11(14)6-17-10/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid?
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid is sourced from PubChem (CID 82496514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).