1-bromo-2,4,5-trinitrobenzene

C6H2BrN3O6 — CID 13333986

IUPAC1-bromo-2,4,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1Br
InChIInChI=1S/C6H2BrN3O6/c7-3-1-5(9(13)14)6(10(15)16)2-4(3)8(11)12/h1-2H
InChIKeyPRNFUYCMLAZMCX-UHFFFAOYSA-N
MW292.00 g/mol
LogP2.17
Rot. Bonds3

About 1-bromo-2,4,5-trinitrobenzene

1-bromo-2,4,5-trinitrobenzene (PubChem CID 13333986) has the molecular formula C6H2BrN3O6 and a molecular weight of 292.00 g/mol. Its IUPAC name is 1-bromo-2,4,5-trinitrobenzene.

Molecular Properties

Compound Name1-bromo-2,4,5-trinitrobenzene
PubChem CID13333986
Molecular FormulaC6H2BrN3O6
Molecular Weight292.00 g/mol
Exact Mass290.91
IUPAC Name1-bromo-2,4,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1Br
InChIInChI=1S/C6H2BrN3O6/c7-3-1-5(9(13)14)6(10(15)16)2-4(3)8(11)12/h1-2H
InChIKeyPRNFUYCMLAZMCX-UHFFFAOYSA-N
XLogP2.17
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.00
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4,5-trinitrobenzene?
The IUPAC name of 1-bromo-2,4,5-trinitrobenzene (CID 13333986) is 1-bromo-2,4,5-trinitrobenzene.
What is the SMILES notation for 1-bromo-2,4,5-trinitrobenzene?
The canonical SMILES for 1-bromo-2,4,5-trinitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-bromo-2,4,5-trinitrobenzene?
The InChIKey is PRNFUYCMLAZMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrN3O6/c7-3-1-5(9(13)14)6(10(15)16)2-4(3)8(11)12/h1-2H.
What are the key properties of 1-bromo-2,4,5-trinitrobenzene?
1-bromo-2,4,5-trinitrobenzene has a molecular weight of 292.00 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4,5-trinitrobenzene is sourced from PubChem (CID 13333986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).