1-bromo-2-nitrobenzene

C12H8Br2N2O4 — CID 158366116

IUPAC1-bromo-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1Br.O=[N+]([O-])c1ccccc1Br
InChIInChI=1S/2C6H4BrNO2/c2*7-5-3-1-2-4-6(5)8(9)10/h2*1-4H
InChIKeyGUAZBINEUHNVED-UHFFFAOYSA-N
MW404.01 g/mol
LogP4.71
Rot. Bonds2

About 1-bromo-2-nitrobenzene

1-bromo-2-nitrobenzene (PubChem CID 158366116) has the molecular formula C12H8Br2N2O4 and a molecular weight of 404.01 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-nitrobenzene
PubChem CID158366116
Molecular FormulaC12H8Br2N2O4
Molecular Weight404.01 g/mol
Exact Mass401.89
IUPAC Name1-bromo-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1Br.O=[N+]([O-])c1ccccc1Br
InChIInChI=1S/2C6H4BrNO2/c2*7-5-3-1-2-4-6(5)8(9)10/h2*1-4H
InChIKeyGUAZBINEUHNVED-UHFFFAOYSA-N
XLogP4.71
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.01
LogP ≤ 54.71
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-2-nitrobenzene;ethane
CID 91072043
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
azanide;1,2-dinitrobenzene;platinum
CID 158959684
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine
CID 87897015
2-(2-bromo-6-nitrophenyl)propan-2-amine
CID 164653573
1-hydroxyselanyl-2-nitrobenzene
CID 15565401
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene?
The IUPAC name of 1-bromo-2-nitrobenzene (CID 158366116) is 1-bromo-2-nitrobenzene.
What is the SMILES notation for 1-bromo-2-nitrobenzene?
The canonical SMILES for 1-bromo-2-nitrobenzene is O=[N+]([O-])c1ccccc1Br.O=[N+]([O-])c1ccccc1Br.
What is the InChIKey of 1-bromo-2-nitrobenzene?
The InChIKey is GUAZBINEUHNVED-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4BrNO2/c2*7-5-3-1-2-4-6(5)8(9)10/h2*1-4H.
What are the key properties of 1-bromo-2-nitrobenzene?
1-bromo-2-nitrobenzene has a molecular weight of 404.01 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitrobenzene is sourced from PubChem (CID 158366116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).