2-bromo-1,3,4,5-tetranitrobenzene

C6HBrN4O8 — CID 13213783

IUPAC2-bromo-1,3,4,5-tetranitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1Br
InChIInChI=1S/C6HBrN4O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H
InChIKeyBNCKPCHTJSDNSV-UHFFFAOYSA-N
MW337.00 g/mol
LogP2.08
Rot. Bonds4

About 2-bromo-1,3,4,5-tetranitrobenzene

2-bromo-1,3,4,5-tetranitrobenzene (PubChem CID 13213783) has the molecular formula C6HBrN4O8 and a molecular weight of 337.00 g/mol. Its IUPAC name is 2-bromo-1,3,4,5-tetranitrobenzene.

Molecular Properties

Compound Name2-bromo-1,3,4,5-tetranitrobenzene
PubChem CID13213783
Molecular FormulaC6HBrN4O8
Molecular Weight337.00 g/mol
Exact Mass335.90
IUPAC Name2-bromo-1,3,4,5-tetranitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1Br
InChIInChI=1S/C6HBrN4O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H
InChIKeyBNCKPCHTJSDNSV-UHFFFAOYSA-N
XLogP2.08
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.00
LogP ≤ 52.08
H-Bond Donors ≤ 50
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-iodo-1,3,4,5-tetranitrobenzene
CID 13333982
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
5-bromo-4,6-dinitro-2,3-dihydro-1H-indene
CID 12887052
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
1-bromo-2,4,5-trinitrobenzene
CID 13333986
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
1,2,3-trinitronaphthalene
CID 22719066
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
silver;2,4,6-trinitrobenzene-1,3-diolate
CID 87355532
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,4,5-tetranitrobenzene?
The IUPAC name of 2-bromo-1,3,4,5-tetranitrobenzene (CID 13213783) is 2-bromo-1,3,4,5-tetranitrobenzene.
What is the SMILES notation for 2-bromo-1,3,4,5-tetranitrobenzene?
The canonical SMILES for 2-bromo-1,3,4,5-tetranitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-1,3,4,5-tetranitrobenzene?
The InChIKey is BNCKPCHTJSDNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBrN4O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H.
What are the key properties of 2-bromo-1,3,4,5-tetranitrobenzene?
2-bromo-1,3,4,5-tetranitrobenzene has a molecular weight of 337.00 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3,4,5-tetranitrobenzene is sourced from PubChem (CID 13213783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).