1-(3-bromophenyl)-2,4-dinitrobenzene

C12H7BrN2O4 — CID 174514177

IUPAC1-(3-bromophenyl)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(-c2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7BrN2O4/c13-9-3-1-2-8(6-9)11-5-4-10(14(16)17)7-12(11)15(18)19/h1-7H
InChIKeyZNJOQMHYBGRFTB-UHFFFAOYSA-N
MW323.10 g/mol
LogP3.93
Rot. Bonds3

About 1-(3-bromophenyl)-2,4-dinitrobenzene

1-(3-bromophenyl)-2,4-dinitrobenzene (PubChem CID 174514177) has the molecular formula C12H7BrN2O4 and a molecular weight of 323.10 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,4-dinitrobenzene
PubChem CID174514177
Molecular FormulaC12H7BrN2O4
Molecular Weight323.10 g/mol
Exact Mass321.96
IUPAC Name1-(3-bromophenyl)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(-c2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7BrN2O4/c13-9-3-1-2-8(6-9)11-5-4-10(14(16)17)7-12(11)15(18)19/h1-7H
InChIKeyZNJOQMHYBGRFTB-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

1-bromo-3-nitrobenzene;zinc
CID 159421870
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
CID 57053685
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
4-fluoro-1-(3-fluorophenyl)-2-nitrobenzene
CID 46312617
2-(4-bromo-2-nitrophenyl)-9,9-dimethylfluorene
CID 58501439
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895320
4-(2,4-dinitrophenyl)-2-phenylquinazoline
CID 3744800
3-bromophenol;1,3-dinitrobenzene
CID 174334115
1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344
3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
CID 8895447

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,4-dinitrobenzene?
The IUPAC name of 1-(3-bromophenyl)-2,4-dinitrobenzene (CID 174514177) is 1-(3-bromophenyl)-2,4-dinitrobenzene.
What is the SMILES notation for 1-(3-bromophenyl)-2,4-dinitrobenzene?
The canonical SMILES for 1-(3-bromophenyl)-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(-c2cccc(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-bromophenyl)-2,4-dinitrobenzene?
The InChIKey is ZNJOQMHYBGRFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O4/c13-9-3-1-2-8(6-9)11-5-4-10(14(16)17)7-12(11)15(18)19/h1-7H.
What are the key properties of 1-(3-bromophenyl)-2,4-dinitrobenzene?
1-(3-bromophenyl)-2,4-dinitrobenzene 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 1-(3-bromophenyl)-2,4-dinitrobenzene is sourced from PubChem (CID 174514177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).