2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid

C12H13NO4 — CID 82231700

IUPAC2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid
SMILESCC1(C)CC(=O)Nc2ccc(C(=O)O)cc2O1
InChIInChI=1S/C12H13NO4/c1-12(2)6-10(14)13-8-4-3-7(11(15)16)5-9(8)17-12/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyREZAZMLTCFRNDB-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.88
Rot. Bonds1

About 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid

2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid (PubChem CID 82231700) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid
PubChem CID82231700
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid
SMILESCC1(C)CC(=O)Nc2ccc(C(=O)O)cc2O1
InChIInChI=1S/C12H13NO4/c1-12(2)6-10(14)13-8-4-3-7(11(15)16)5-9(8)17-12/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyREZAZMLTCFRNDB-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523490
N-(2-hydroxyethyl)-2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-7-carboxamide
CID 94980333
7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523606
7-amino-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 82230427
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
2-hydroxy-3-oxo-4H-1,4-benzoxazine-7-carboxylic acid
CID 57367173
2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid
CID 156689031
4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid
CID 67553053
2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652
3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 115096140
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid (CID 82231700) is 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid is CC1(C)CC(=O)Nc2ccc(C(=O)O)cc2O1.
What is the InChIKey of 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid?
The InChIKey is REZAZMLTCFRNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2)6-10(14)13-8-4-3-7(11(15)16)5-9(8)17-12/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid?
2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 82231700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).