2-azido-1,3,5-trinitrobenzene

C6H2N6O6 — CID 3259340

IUPAC2-azido-1,3,5-trinitrobenzene
SMILES[N-]=[N+]=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H2N6O6/c7-9-8-6-4(11(15)16)1-3(10(13)14)2-5(6)12(17)18/h1-2H
InChIKeySFAXANKELJNWSA-UHFFFAOYSA-N
MW254.12 g/mol
LogP2.35
Rot. Bonds4

About 2-azido-1,3,5-trinitrobenzene

2-azido-1,3,5-trinitrobenzene (PubChem CID 3259340) has the molecular formula C6H2N6O6 and a molecular weight of 254.12 g/mol. Its IUPAC name is 2-azido-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-azido-1,3,5-trinitrobenzene
PubChem CID3259340
Molecular FormulaC6H2N6O6
Molecular Weight254.12 g/mol
Exact Mass254.00
IUPAC Name2-azido-1,3,5-trinitrobenzene
SMILES[N-]=[N+]=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H2N6O6/c7-9-8-6-4(11(15)16)1-3(10(13)14)2-5(6)12(17)18/h1-2H
InChIKeySFAXANKELJNWSA-UHFFFAOYSA-N
XLogP2.35
TPSA178.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-azido-1,3,5-trinitrobenzene?
The IUPAC name of 2-azido-1,3,5-trinitrobenzene (CID 3259340) is 2-azido-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-azido-1,3,5-trinitrobenzene?
The canonical SMILES for 2-azido-1,3,5-trinitrobenzene is [N-]=[N+]=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-azido-1,3,5-trinitrobenzene?
The InChIKey is SFAXANKELJNWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N6O6/c7-9-8-6-4(11(15)16)1-3(10(13)14)2-5(6)12(17)18/h1-2H.
What are the key properties of 2-azido-1,3,5-trinitrobenzene?
2-azido-1,3,5-trinitrobenzene has a molecular weight of 254.12 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3,5-trinitrobenzene is sourced from PubChem (CID 3259340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).