2-bromo-1-nitro-4-(4-nitrophenyl)benzene

C12H7BrN2O4 — CID 71385035

IUPAC2-bromo-1-nitro-4-(4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C12H7BrN2O4/c13-11-7-9(3-6-12(11)15(18)19)8-1-4-10(5-2-8)14(16)17/h1-7H
InChIKeyVXRRZFXOHYVWJG-UHFFFAOYSA-N
MW323.10 g/mol
LogP3.93
Rot. Bonds3

About 2-bromo-1-nitro-4-(4-nitrophenyl)benzene

2-bromo-1-nitro-4-(4-nitrophenyl)benzene (PubChem CID 71385035) has the molecular formula C12H7BrN2O4 and a molecular weight of 323.10 g/mol. Its IUPAC name is 2-bromo-1-nitro-4-(4-nitrophenyl)benzene.

Molecular Properties

Compound Name2-bromo-1-nitro-4-(4-nitrophenyl)benzene
PubChem CID71385035
Molecular FormulaC12H7BrN2O4
Molecular Weight323.10 g/mol
Exact Mass321.96
IUPAC Name2-bromo-1-nitro-4-(4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C12H7BrN2O4/c13-11-7-9(3-6-12(11)15(18)19)8-1-4-10(5-2-8)14(16)17/h1-7H
InChIKeyVXRRZFXOHYVWJG-UHFFFAOYSA-N
XLogP3.93
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.10
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitro-5-(4-nitrophenyl)benzaldehyde
CID 178001755
1-bromo-4-(4-bromophenyl)-2-nitrobenzene
CID 58316117
1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene
CID 57260820
1-bromo-2,4,5-trinitrobenzene
CID 13333986
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 82864929
2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
CID 170357683
1-[5-(3-bromo-4-nitrophenyl)furan-2-yl]-N-ethylpropan-1-amine
CID 82865906
1-bromo-2-nitrobenzene
CID 158366116

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-nitro-4-(4-nitrophenyl)benzene?
The IUPAC name of 2-bromo-1-nitro-4-(4-nitrophenyl)benzene (CID 71385035) is 2-bromo-1-nitro-4-(4-nitrophenyl)benzene.
What is the SMILES notation for 2-bromo-1-nitro-4-(4-nitrophenyl)benzene?
The canonical SMILES for 2-bromo-1-nitro-4-(4-nitrophenyl)benzene is O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c(Br)c2)cc1.
What is the InChIKey of 2-bromo-1-nitro-4-(4-nitrophenyl)benzene?
The InChIKey is VXRRZFXOHYVWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O4/c13-11-7-9(3-6-12(11)15(18)19)8-1-4-10(5-2-8)14(16)17/h1-7H.
What are the key properties of 2-bromo-1-nitro-4-(4-nitrophenyl)benzene?
2-bromo-1-nitro-4-(4-nitrophenyl)benzene has a molecular weight of 323.10 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-nitro-4-(4-nitrophenyl)benzene is sourced from PubChem (CID 71385035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).