5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid

C11H11NO4 — CID 83822514

IUPAC5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid
SMILESCN1C(=O)CCOc2cccc(C(=O)O)c21
InChIInChI=1S/C11H11NO4/c1-12-9(13)5-6-16-8-4-2-3-7(10(8)12)11(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyACDUYVUQAHCLQW-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.13
Rot. Bonds1

About 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid

5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid (PubChem CID 83822514) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid
PubChem CID83822514
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid
SMILESCN1C(=O)CCOc2cccc(C(=O)O)c21
InChIInChI=1S/C11H11NO4/c1-12-9(13)5-6-16-8-4-2-3-7(10(8)12)11(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyACDUYVUQAHCLQW-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

1-methyl-2-oxo-3H-indole-7-carboxylic acid
CID 46941532
9-acetyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230846
10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 21261005
methyl 4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
CID 14373655
tert-butyl carbamate;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;molecular hydrogen
CID 144684381
1-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-3-phenylurea
CID 110774643
1,2-dihydrofuro[2,3-c]quinoline-6-carboxylic acid
CID 141431663
3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
CID 14988451
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82232417
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
methyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 130045390
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid (CID 83822514) is 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid is CN1C(=O)CCOc2cccc(C(=O)O)c21.
What is the InChIKey of 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid?
The InChIKey is ACDUYVUQAHCLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-12-9(13)5-6-16-8-4-2-3-7(10(8)12)11(14)15/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid?
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid is sourced from PubChem (CID 83822514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).