1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene

C7H2Br2N4O8 — CID 171384736

IUPAC1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1c(Br)cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1Br
InChIInChI=1S/C7H2Br2N4O8/c8-3-1-2(7(12(18)19)13(20)21)5(10(14)15)4(9)6(3)11(16)17/h1,7H
InChIKeyJDQDWLGVRXZWMS-UHFFFAOYSA-N
MW429.92 g/mol
LogP2.58
Rot. Bonds5

About 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene

1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene (PubChem CID 171384736) has the molecular formula C7H2Br2N4O8 and a molecular weight of 429.92 g/mol. Its IUPAC name is 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene
PubChem CID171384736
Molecular FormulaC7H2Br2N4O8
Molecular Weight429.92 g/mol
Exact Mass427.82
IUPAC Name1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1c(Br)cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1Br
InChIInChI=1S/C7H2Br2N4O8/c8-3-1-2(7(12(18)19)13(20)21)5(10(14)15)4(9)6(3)11(16)17/h1,7H
InChIKeyJDQDWLGVRXZWMS-UHFFFAOYSA-N
XLogP2.58
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene
CID 54194560
1,2,4-tribromo-3-nitrobenzene
CID 118837685
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
2-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
4-bromo-2,6-dichloro-3-nitropyridine
CID 118338335
(2,4-dibromo-3-nitrophenyl)methanamine
CID 171015045
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
CID 171002759
6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol
CID 66515634
6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol
CID 66516433
3-bromo-5-methyl-2-nitrobenzamide
CID 130924275
1,3,6,8-tetrabromo-2-nitropyrene
CID 172792221

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene?
The IUPAC name of 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene (CID 171384736) is 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene.
What is the SMILES notation for 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene?
The canonical SMILES for 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene is O=[N+]([O-])c1c(Br)cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1Br.
What is the InChIKey of 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene?
The InChIKey is JDQDWLGVRXZWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2N4O8/c8-3-1-2(7(12(18)19)13(20)21)5(10(14)15)4(9)6(3)11(16)17/h1,7H.
What are the key properties of 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene?
1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene has a molecular weight of 429.92 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene is sourced from PubChem (CID 171384736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).