6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C13H15NO4 — CID 84633437

IUPAC6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)N(C)C(C)C(C(=O)O)O2
InChIInChI=1S/C13H15NO4/c1-7-12(13(16)17)18-11-5-4-9(8(2)15)6-10(11)14(7)3/h4-7,12H,1-3H3,(H,16,17)
InChIKeyGBPQQGCWHSQPRR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.56
Rot. Bonds2

About 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 84633437) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID84633437
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)N(C)C(C)C(C(=O)O)O2
InChIInChI=1S/C13H15NO4/c1-7-12(13(16)17)18-11-5-4-9(8(2)15)6-10(11)14(7)3/h4-7,12H,1-3H3,(H,16,17)
InChIKeyGBPQQGCWHSQPRR-UHFFFAOYSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-acetyl-3,4-dimethyl-2,3-dihydro-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

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 84633437) is 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CC(=O)c1ccc2c(c1)N(C)C(C)C(C(=O)O)O2.
What is the InChIKey of 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is GBPQQGCWHSQPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7-12(13(16)17)18-11-5-4-9(8(2)15)6-10(11)14(7)3/h4-7,12H,1-3H3,(H,16,17).
What are the key properties of 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 84633437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).