6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid

C13H15NO5 — CID 126646074

IUPAC6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)N(C)CC(C)(C(=O)O)O2
InChIInChI=1S/C13H15NO5/c1-13(12(16)17)7-14(2)9-6-8(11(15)18-3)4-5-10(9)19-13/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyJMMDJPFWMSVUAV-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.15
Rot. Bonds2

About 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid

6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 126646074) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
PubChem CID126646074
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)N(C)CC(C)(C(=O)O)O2
InChIInChI=1S/C13H15NO5/c1-13(12(16)17)7-14(2)9-6-8(11(15)18-3)4-5-10(9)19-13/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyJMMDJPFWMSVUAV-UHFFFAOYSA-N
XLogP1.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic 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

methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
CID 46844484
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
CID 19355027
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 126677837
methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate
CID 129295613
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate
CID 142688065
methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate
CID 167003598

Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid (CID 126646074) is 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid is COC(=O)c1ccc2c(c1)N(C)CC(C)(C(=O)O)O2.
What is the InChIKey of 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is JMMDJPFWMSVUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-13(12(16)17)7-14(2)9-6-8(11(15)18-3)4-5-10(9)19-13/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid?
6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 126646074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).