2-bromo-4-nitrobenzene-1,3-diol

C6H4BrNO4 — CID 86810433

IUPAC2-bromo-4-nitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(O)c(Br)c1O
InChIInChI=1S/C6H4BrNO4/c7-5-4(9)2-1-3(6(5)10)8(11)12/h1-2,9-10H
InChIKeyRBZPILPWQWFMNE-UHFFFAOYSA-N
MW234.00 g/mol
LogP1.77
Rot. Bonds1

About 2-bromo-4-nitrobenzene-1,3-diol

2-bromo-4-nitrobenzene-1,3-diol (PubChem CID 86810433) has the molecular formula C6H4BrNO4 and a molecular weight of 234.00 g/mol. Its IUPAC name is 2-bromo-4-nitrobenzene-1,3-diol.

Molecular Properties

Compound Name2-bromo-4-nitrobenzene-1,3-diol
PubChem CID86810433
Molecular FormulaC6H4BrNO4
Molecular Weight234.00 g/mol
Exact Mass232.93
IUPAC Name2-bromo-4-nitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(O)c(Br)c1O
InChIInChI=1S/C6H4BrNO4/c7-5-4(9)2-1-3(6(5)10)8(11)12/h1-2,9-10H
InChIKeyRBZPILPWQWFMNE-UHFFFAOYSA-N
XLogP1.77
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.00
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-bromo-3-methyl-6-nitrophenol;ethane
CID 143941007
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
2,4-dinitrobenzene-1,3-diol;iron(2+)
CID 88924073
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
CID 174916227
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
2-bromo-6-fluoro-3-nitrophenol
CID 119015559
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
chloro-[2-(chloromercurio)-3-hydroxy-6-nitrophenyl]mercury
CID 66988082
6-bromo-2-methyl-3-nitrophenol
CID 130927076
8-bromo-4-nitronaphthalen-1-ol
CID 10516017
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitrobenzene-1,3-diol?
The IUPAC name of 2-bromo-4-nitrobenzene-1,3-diol (CID 86810433) is 2-bromo-4-nitrobenzene-1,3-diol.
What is the SMILES notation for 2-bromo-4-nitrobenzene-1,3-diol?
The canonical SMILES for 2-bromo-4-nitrobenzene-1,3-diol is O=[N+]([O-])c1ccc(O)c(Br)c1O.
What is the InChIKey of 2-bromo-4-nitrobenzene-1,3-diol?
The InChIKey is RBZPILPWQWFMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO4/c7-5-4(9)2-1-3(6(5)10)8(11)12/h1-2,9-10H.
What are the key properties of 2-bromo-4-nitrobenzene-1,3-diol?
2-bromo-4-nitrobenzene-1,3-diol has a molecular weight of 234.00 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitrobenzene-1,3-diol is sourced from PubChem (CID 86810433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).