1,2,4-tribromo-3-nitrobenzene

C6H2Br3NO2 — CID 118837685

IUPAC1,2,4-tribromo-3-nitrobenzene
SMILESO=[N+]([O-])c1c(Br)ccc(Br)c1Br
InChIInChI=1S/C6H2Br3NO2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H
InChIKeyWNRCIKWYYKJZGJ-UHFFFAOYSA-N
MW359.80 g/mol
LogP3.88
Rot. Bonds1

About 1,2,4-tribromo-3-nitrobenzene

1,2,4-tribromo-3-nitrobenzene (PubChem CID 118837685) has the molecular formula C6H2Br3NO2 and a molecular weight of 359.80 g/mol. Its IUPAC name is 1,2,4-tribromo-3-nitrobenzene.

Molecular Properties

Compound Name1,2,4-tribromo-3-nitrobenzene
PubChem CID118837685
Molecular FormulaC6H2Br3NO2
Molecular Weight359.80 g/mol
Exact Mass356.76
IUPAC Name1,2,4-tribromo-3-nitrobenzene
SMILESO=[N+]([O-])c1c(Br)ccc(Br)c1Br
InChIInChI=1S/C6H2Br3NO2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H
InChIKeyWNRCIKWYYKJZGJ-UHFFFAOYSA-N
XLogP3.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

(2,4-dibromo-3-nitrophenyl)methanamine
CID 171015045
1-bromo-3,4-dichloro-2-nitrobenzene
CID 118813548
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
3-bromo-6-methyl-2-nitroaniline
CID 84726344
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
4-bromo-2-nitrobenzene-1,3-diamine
CID 75365891
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
(3-bromo-6-methyl-2-nitrophenyl)methanol
CID 130776681
1,3,6,8-tetrabromo-2-nitropyrene
CID 172792221

Frequently Asked Questions

What is the IUPAC name of 1,2,4-tribromo-3-nitrobenzene?
The IUPAC name of 1,2,4-tribromo-3-nitrobenzene (CID 118837685) is 1,2,4-tribromo-3-nitrobenzene.
What is the SMILES notation for 1,2,4-tribromo-3-nitrobenzene?
The canonical SMILES for 1,2,4-tribromo-3-nitrobenzene is O=[N+]([O-])c1c(Br)ccc(Br)c1Br.
What is the InChIKey of 1,2,4-tribromo-3-nitrobenzene?
The InChIKey is WNRCIKWYYKJZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br3NO2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H.
What are the key properties of 1,2,4-tribromo-3-nitrobenzene?
1,2,4-tribromo-3-nitrobenzene has a molecular weight of 359.80 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tribromo-3-nitrobenzene is sourced from PubChem (CID 118837685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).