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

C11H11NO4 — CID 84623806

IUPAC4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid
SMILESCN1C(=O)c2ccccc2OCC1C(=O)O
InChIInChI=1S/C11H11NO4/c1-12-8(11(14)15)6-16-9-5-3-2-4-7(9)10(12)13/h2-5,8H,6H2,1H3,(H,14,15)
InChIKeyHMOXOMLLMSCGKR-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.60
Rot. Bonds1

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

4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid (PubChem CID 84623806) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid
PubChem CID84623806
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid
SMILESCN1C(=O)c2ccccc2OCC1C(=O)O
InChIInChI=1S/C11H11NO4/c1-12-8(11(14)15)6-16-9-5-3-2-4-7(9)10(12)13/h2-5,8H,6H2,1H3,(H,14,15)
InChIKeyHMOXOMLLMSCGKR-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-2,3-dihydrochromene-3-carboxylic acid
CID 68674763
(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid
CID 86691954
6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84641701
7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84621517
3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
CID 135057032
6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
CID 84628777
N-ethyl-3-methyl-2-oxo-N-phenyl-1,3-oxazolidine-4-carboxamide
CID 110649835
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84641705
8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84621513
methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
CID 131740729
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 95426448
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid?
The IUPAC name of 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid (CID 84623806) is 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid?
The canonical SMILES for 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid is CN1C(=O)c2ccccc2OCC1C(=O)O.
What is the InChIKey of 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid?
The InChIKey is HMOXOMLLMSCGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-12-8(11(14)15)6-16-9-5-3-2-4-7(9)10(12)13/h2-5,8H,6H2,1H3,(H,14,15).
What are the key properties of 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid?
4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid is sourced from PubChem (CID 84623806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).