8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine

C9H8N4O4 — CID 15711330

IUPAC8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine
SMILES[N-]=[N+]=Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C9H8N4O4/c10-12-11-6-4-8-9(5-7(6)13(14)15)17-3-1-2-16-8/h4-5H,1-3H2
InChIKeyBAEUHHFGPISHQU-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.70
Rot. Bonds2

About 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine

8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 15711330) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID15711330
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Name8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine
SMILES[N-]=[N+]=Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C9H8N4O4/c10-12-11-6-4-8-9(5-7(6)13(14)15)17-3-1-2-16-8/h4-5H,1-3H2
InChIKeyBAEUHHFGPISHQU-UHFFFAOYSA-N
XLogP2.70
TPSA110.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine
CID 15033699
4-azido-5-nitrobenzene-1,2-dicarbonitrile
CID 152630324
1-(5-azido-2,4-dinitrophenyl)piperidine
CID 169326393
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791
12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine
CID 11134605
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10747227
7-nitro-3-oxido-4,10,15-trioxa-5-aza-3-azoniatricyclo[7.6.0.02,6]pentadeca-1(9),2,5,7-tetraene
CID 15013607
2-azido-1-nitro-4-phenylsulfanylbenzene
CID 169324784
N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 43286628
(4-azido-3-nitrophenoxy)-tert-butyl-dimethylsilane
CID 150996443

Frequently Asked Questions

What is the IUPAC name of 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine (CID 15711330) is 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine is [N-]=[N+]=Nc1cc2c(cc1[N+](=O)[O-])OCCCO2.
What is the InChIKey of 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is BAEUHHFGPISHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c10-12-11-6-4-8-9(5-7(6)13(14)15)17-3-1-2-16-8/h4-5H,1-3H2.
What are the key properties of 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine?
8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 236.19 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 15711330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).