2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid

C13H13NO5 — CID 15644560

IUPAC2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)O
InChIInChI=1S/C13H13NO5/c1-7(12(16)17)5-10(15)8-3-4-9-11(6-8)19-13(18)14(9)2/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyZHQQGMIRSZEMPC-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.42
Rot. Bonds4

About 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid

2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid (PubChem CID 15644560) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
PubChem CID15644560
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)O
InChIInChI=1S/C13H13NO5/c1-7(12(16)17)5-10(15)8-3-4-9-11(6-8)19-13(18)14(9)2/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyZHQQGMIRSZEMPC-UHFFFAOYSA-N
XLogP1.42
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116920547
6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 114874044
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341275
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one
CID 116833080
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923098
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid
CID 116852454

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
The IUPAC name of 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid (CID 15644560) is 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid is CC(CC(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
The InChIKey is ZHQQGMIRSZEMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7(12(16)17)5-10(15)8-3-4-9-11(6-8)19-13(18)14(9)2/h3-4,6-7H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 15644560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).