8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

C10H9NO6 — CID 22636708

IUPAC8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1OCCCO2
InChIInChI=1S/C10H9NO6/c12-10(13)7-4-6(11(14)15)5-8-9(7)17-3-1-2-16-8/h4-5H,1-3H2,(H,12,13)
InChIKeyVSODEDLKQIEOSA-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.45
Rot. Bonds2

About 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (PubChem CID 22636708) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.

Molecular Properties

Compound Name8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
PubChem CID22636708
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1OCCCO2
InChIInChI=1S/C10H9NO6/c12-10(13)7-4-6(11(14)15)5-8-9(7)17-3-1-2-16-8/h4-5H,1-3H2,(H,12,13)
InChIKeyVSODEDLKQIEOSA-UHFFFAOYSA-N
XLogP1.45
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-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

N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 91418113
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 20544709
6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid
CID 171252094
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 20544741
2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid
CID 68502398
7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 131563649
8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 20544713
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11546321
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
CID 86166269
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 134327645

Frequently Asked Questions

What is the IUPAC name of 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The IUPAC name of 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (CID 22636708) is 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.
What is the SMILES notation for 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The canonical SMILES for 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2c1OCCCO2.
What is the InChIKey of 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The InChIKey is VSODEDLKQIEOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c12-10(13)7-4-6(11(14)15)5-8-9(7)17-3-1-2-16-8/h4-5H,1-3H2,(H,12,13).
What are the key properties of 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid has a molecular weight of 239.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is sourced from PubChem (CID 22636708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).