N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C13H16N2O6 — CID 91418113

IUPACN-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCNC(=O)c1cc([N+](=O)[O-])cc2c1OCCCO2
InChIInChI=1S/C13H16N2O6/c1-19-6-3-14-13(16)10-7-9(15(17)18)8-11-12(10)21-5-2-4-20-11/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyWFBGIJIINDELBP-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.13
Rot. Bonds5

About N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 91418113) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID91418113
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC NameN-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCNC(=O)c1cc([N+](=O)[O-])cc2c1OCCCO2
InChIInChI=1S/C13H16N2O6/c1-19-6-3-14-13(16)10-7-9(15(17)18)8-11-12(10)21-5-2-4-20-11/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyWFBGIJIINDELBP-UHFFFAOYSA-N
XLogP1.13
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 91438223
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
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
N-(2-methoxyethyl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 50812310
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide
CID 33476662
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 20544709
N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812660
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 20544741
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 91418113) is N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is COCCNC(=O)c1cc([N+](=O)[O-])cc2c1OCCCO2.
What is the InChIKey of N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is WFBGIJIINDELBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-19-6-3-14-13(16)10-7-9(15(17)18)8-11-12(10)21-5-2-4-20-11/h7-8H,2-6H2,1H3,(H,14,16).
What are the key properties of N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 296.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 91418113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).