[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate

C17H20N2O8 — CID 36637647

IUPAC[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
SMILESO=C(COC(=O)C1CCOCC1)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C17H20N2O8/c20-16(10-27-17(21)11-2-6-24-7-3-11)18-12-8-14-15(9-13(12)19(22)23)26-5-1-4-25-14/h8-9,11H,1-7,10H2,(H,18,20)
InChIKeyIJIFEPIBHPUJMC-UHFFFAOYSA-N
MW380.35 g/mol
LogP1.66
Rot. Bonds5

About [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate

[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate (PubChem CID 36637647) has the molecular formula C17H20N2O8 and a molecular weight of 380.35 g/mol. Its IUPAC name is [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate.

Molecular Properties

Compound Name[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
PubChem CID36637647
Molecular FormulaC17H20N2O8
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
SMILESO=C(COC(=O)C1CCOCC1)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C17H20N2O8/c20-16(10-27-17(21)11-2-6-24-7-3-11)18-12-8-14-15(9-13(12)19(22)23)26-5-1-4-25-14/h8-9,11H,1-7,10H2,(H,18,20)
InChIKeyIJIFEPIBHPUJMC-UHFFFAOYSA-N
XLogP1.66
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 41163272
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42088978
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42321727
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46668667
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 42038893
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 95607747
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 56810503
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845

Frequently Asked Questions

What is the IUPAC name of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate?
The IUPAC name of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate (CID 36637647) is [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate.
What is the SMILES notation for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate?
The canonical SMILES for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate is O=C(COC(=O)C1CCOCC1)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2.
What is the InChIKey of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate?
The InChIKey is IJIFEPIBHPUJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O8/c20-16(10-27-17(21)11-2-6-24-7-3-11)18-12-8-14-15(9-13(12)19(22)23)26-5-1-4-25-14/h8-9,11H,1-7,10H2,(H,18,20).
What are the key properties of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate?
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate is sourced from PubChem (CID 36637647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).