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

C12H11NO5 — CID 116917982

IUPAC3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
SMILESCN1C(=O)COc2ccc(C(=O)CC(=O)O)cc21
InChIInChI=1S/C12H11NO5/c1-13-8-4-7(9(14)5-12(16)17)2-3-10(8)18-6-11(13)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyCXKZSMATCUODAK-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.70
Rot. Bonds3

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

3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid (PubChem CID 116917982) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
PubChem CID116917982
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
SMILESCN1C(=O)COc2ccc(C(=O)CC(=O)O)cc21
InChIInChI=1S/C12H11NO5/c1-13-8-4-7(9(14)5-12(16)17)2-3-10(8)18-6-11(13)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyCXKZSMATCUODAK-UHFFFAOYSA-N
XLogP0.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
CID 82095735
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide
CID 7747573
6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one
CID 66697222
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
CID 82310015
N-(2,6-difluorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763933
4-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763836
4-methyl-6-(2-quinolin-2-ylsulfanylacetyl)-1,4-benzoxazin-3-one
CID 27245806
4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid
CID 98034495

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid (CID 116917982) is 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid is CN1C(=O)COc2ccc(C(=O)CC(=O)O)cc21.
What is the InChIKey of 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid?
The InChIKey is CXKZSMATCUODAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-13-8-4-7(9(14)5-12(16)17)2-3-10(8)18-6-11(13)15/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid?
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid is sourced from PubChem (CID 116917982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).