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

C12H13NO5 — CID 82063434

IUPAC2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC1Oc2ccc(O)cc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C12H13NO5/c1-6(12(16)17)13-9-5-8(14)3-4-10(9)18-7(2)11(13)15/h3-7,14H,1-2H3,(H,16,17)
InChIKeyXXLBEXLSFIXGRC-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.98
Rot. Bonds2

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

2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 82063434) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID82063434
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC1Oc2ccc(O)cc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C12H13NO5/c1-6(12(16)17)13-9-5-8(14)3-4-10(9)18-7(2)11(13)15/h3-7,14H,1-2H3,(H,16,17)
InChIKeyXXLBEXLSFIXGRC-UHFFFAOYSA-N
XLogP0.98
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3381852
6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82063456
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142720
4-[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]butanoic acid
CID 82033813
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylpropanamide
CID 23409595
6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82019447
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15035912
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23409914
N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409830
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 82063434) is 2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is CC1Oc2ccc(O)cc2N(C(C)C(=O)O)C1=O.
What is the InChIKey of 2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is XXLBEXLSFIXGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-6(12(16)17)13-9-5-8(14)3-4-10(9)18-7(2)11(13)15/h3-7,14H,1-2H3,(H,16,17).
What are the key properties of 2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 82063434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).