1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene

C13H4N18O13 — CID 158773848

IUPAC1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene
SMILES[N-]=[N+]=Nc1cc(N=[N+]=[N-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].[N-]=[N+]=Nc1cccc(OC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c1N=[N+]=[N-]
InChIInChI=1S/C7H3N9O7.C6HN9O6/c8-12-10-4-2-1-3-5(6(4)11-13-9)23-7(14(17)18,15(19)20)16(21)22;7-11-9-2-1-3(10-12-8)5(14(18)19)6(15(20)21)4(2)13(16)17/h1-3H;1H
InChIKeyIQFKBMQPUDHIDJ-UHFFFAOYSA-N
MW620.29 g/mol
LogP5.69
Rot. Bonds12

About 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene

1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene (PubChem CID 158773848) has the molecular formula C13H4N18O13 and a molecular weight of 620.29 g/mol. Its IUPAC name is 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene.

Molecular Properties

Compound Name1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene
PubChem CID158773848
Molecular FormulaC13H4N18O13
Molecular Weight620.29 g/mol
Exact Mass620.02
IUPAC Name1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene
SMILES[N-]=[N+]=Nc1cc(N=[N+]=[N-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].[N-]=[N+]=Nc1cccc(OC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c1N=[N+]=[N-]
InChIInChI=1S/C7H3N9O7.C6HN9O6/c8-12-10-4-2-1-3-5(6(4)11-13-9)23-7(14(17)18,15(19)20)16(21)22;7-11-9-2-1-3(10-12-8)5(14(18)19)6(15(20)21)4(2)13(16)17/h1-3H;1H
InChIKeyIQFKBMQPUDHIDJ-UHFFFAOYSA-N
XLogP5.69
TPSA463.11 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.29
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene?
The IUPAC name of 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene (CID 158773848) is 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene.
What is the SMILES notation for 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene?
The canonical SMILES for 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene is [N-]=[N+]=Nc1cc(N=[N+]=[N-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].[N-]=[N+]=Nc1cccc(OC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c1N=[N+]=[N-].
What is the InChIKey of 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene?
The InChIKey is IQFKBMQPUDHIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N9O7.C6HN9O6/c8-12-10-4-2-1-3-5(6(4)11-13-9)23-7(14(17)18,15(19)20)16(21)22;7-11-9-2-1-3(10-12-8)5(14(18)19)6(15(20)21)4(2)13(16)17/h1-3H;1H.
What are the key properties of 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene?
1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene has a molecular weight of 620.29 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diazido-2,3,4-trinitrobenzene;1,2-diazido-3-(trinitromethoxy)benzene is sourced from PubChem (CID 158773848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).