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

C12H13NO4 — CID 3381852

IUPAC2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC1Oc2ccccc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C12H13NO4/c1-7(12(15)16)13-9-5-3-4-6-10(9)17-8(2)11(13)14/h3-8H,1-2H3,(H,15,16)
InChIKeyTYKNSYRLVRTNBF-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.27
Rot. Bonds2

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

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 3381852) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID3381852
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC1Oc2ccccc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C12H13NO4/c1-7(12(15)16)13-9-5-3-4-6-10(9)17-8(2)11(13)14/h3-8H,1-2H3,(H,15,16)
InChIKeyTYKNSYRLVRTNBF-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 3381852) is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is CC1Oc2ccccc2N(C(C)C(=O)O)C1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is TYKNSYRLVRTNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(12(15)16)13-9-5-3-4-6-10(9)17-8(2)11(13)14/h3-8H,1-2H3,(H,15,16).
What are the key properties of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 3381852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).