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

C12H13NO4 — CID 3291345

IUPAC2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCc1ccc2c(c1)N(C(C)C(=O)O)C(=O)CO2
InChIInChI=1S/C12H13NO4/c1-7-3-4-10-9(5-7)13(8(2)12(15)16)11(14)6-17-10/h3-5,8H,6H2,1-2H3,(H,15,16)
InChIKeyYTLOBOSYWGKUEF-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.19
Rot. Bonds2

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

2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 3291345) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID3291345
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCc1ccc2c(c1)N(C(C)C(=O)O)C(=O)CO2
InChIInChI=1S/C12H13NO4/c1-7-3-4-10-9(5-7)13(8(2)12(15)16)11(14)6-17-10/h3-5,8H,6H2,1-2H3,(H,15,16)
InChIKeyYTLOBOSYWGKUEF-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409734
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
N-(4-fluorophenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409636
4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one
CID 82143007
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338465
(2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 40978595
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409886
N-[(2-ethoxyphenyl)methyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 22427061
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82019545
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409730
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82346033

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 3291345) is 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is Cc1ccc2c(c1)N(C(C)C(=O)O)C(=O)CO2.
What is the InChIKey of 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is YTLOBOSYWGKUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-3-4-10-9(5-7)13(8(2)12(15)16)11(14)6-17-10/h3-5,8H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 3291345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).