3-bromo-4-hydroxy-5-nitrobenzaldehyde

C7H4BrNO4 — CID 1494378

IUPAC3-bromo-4-hydroxy-5-nitrobenzaldehyde
SMILESO=Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H4BrNO4/c8-5-1-4(3-10)2-6(7(5)11)9(12)13/h1-3,11H
InChIKeyQBGJRIICMHIJJR-UHFFFAOYSA-N
MW246.02 g/mol
LogP1.88
Rot. Bonds2

About 3-bromo-4-hydroxy-5-nitrobenzaldehyde

3-bromo-4-hydroxy-5-nitrobenzaldehyde (PubChem CID 1494378) has the molecular formula C7H4BrNO4 and a molecular weight of 246.02 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-nitrobenzaldehyde
PubChem CID1494378
Molecular FormulaC7H4BrNO4
Molecular Weight246.02 g/mol
Exact Mass244.93
IUPAC Name3-bromo-4-hydroxy-5-nitrobenzaldehyde
SMILESO=Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H4BrNO4/c8-5-1-4(3-10)2-6(7(5)11)9(12)13/h1-3,11H
InChIKeyQBGJRIICMHIJJR-UHFFFAOYSA-N
XLogP1.88
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.02
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 158318447
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine
CID 168592594
3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
CID 18677371
4-bromo-3-nitrobenzaldehyde
CID 808792
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde
CID 160975205
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane
CID 162216424
4-hydroxy-3-nitrobenzaldehyde
CID 18169
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135679023
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-nitrobenzaldehyde?
The IUPAC name of 3-bromo-4-hydroxy-5-nitrobenzaldehyde (CID 1494378) is 3-bromo-4-hydroxy-5-nitrobenzaldehyde.
What is the SMILES notation for 3-bromo-4-hydroxy-5-nitrobenzaldehyde?
The canonical SMILES for 3-bromo-4-hydroxy-5-nitrobenzaldehyde is O=Cc1cc(Br)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-4-hydroxy-5-nitrobenzaldehyde?
The InChIKey is QBGJRIICMHIJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO4/c8-5-1-4(3-10)2-6(7(5)11)9(12)13/h1-3,11H.
What are the key properties of 3-bromo-4-hydroxy-5-nitrobenzaldehyde?
3-bromo-4-hydroxy-5-nitrobenzaldehyde has a molecular weight of 246.02 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5-nitrobenzaldehyde is sourced from PubChem (CID 1494378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).