4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene

C12H7Br2N3O6 — CID 142790671

IUPAC4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1C1=CC=C(Br)CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H7Br2N3O6/c13-7-1-3-9(11(5-7)15(18)19)10-4-2-8(14)6-12(10,16(20)21)17(22)23/h1-5H,6H2
InChIKeyPOHACEIGPFIGBF-UHFFFAOYSA-N
MW449.01 g/mol
LogP3.67
Rot. Bonds4

About 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene

4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene (PubChem CID 142790671) has the molecular formula C12H7Br2N3O6 and a molecular weight of 449.01 g/mol. Its IUPAC name is 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene
PubChem CID142790671
Molecular FormulaC12H7Br2N3O6
Molecular Weight449.01 g/mol
Exact Mass446.87
IUPAC Name4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1C1=CC=C(Br)CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H7Br2N3O6/c13-7-1-3-9(11(5-7)15(18)19)10-4-2-8(14)6-12(10,16(20)21)17(22)23/h1-5H,6H2
InChIKeyPOHACEIGPFIGBF-UHFFFAOYSA-N
XLogP3.67
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.01
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

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CID 24709544
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CID 138728383
4-bromo-1-[(4-bromo-2-nitrophenyl)diselanyl]-2-nitrobenzene
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3-bromo-7-(4-bromo-2-nitrophenyl)dibenzothiophene
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2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405168
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
1-[5-(4-bromo-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864731

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene (CID 142790671) is 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene is O=[N+]([O-])c1cc(Br)ccc1C1=CC=C(Br)CC1([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene?
The InChIKey is POHACEIGPFIGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2N3O6/c13-7-1-3-9(11(5-7)15(18)19)10-4-2-8(14)6-12(10,16(20)21)17(22)23/h1-5H,6H2.
What are the key properties of 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene?
4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene has a molecular weight of 449.01 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-bromo-6,6-dinitrocyclohexa-1,3-dien-1-yl)-2-nitrobenzene is sourced from PubChem (CID 142790671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).