3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde

C14H9Br2NO6 — CID 158318447

IUPAC3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde
SMILESO=Cc1cc(Br)c(O)c([N+](=O)[O-])c1.O=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C7H4BrNO4.C7H5BrO2/c8-5-1-4(3-10)2-6(7(5)11)9(12)13;8-6-3-5(4-9)1-2-7(6)10/h1-3,11H;1-4,10H
InChIKeyGONYPQKHKJQONN-UHFFFAOYSA-N
MW447.04 g/mol
LogP3.84
Rot. Bonds3

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

3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde (PubChem CID 158318447) has the molecular formula C14H9Br2NO6 and a molecular weight of 447.04 g/mol. Its IUPAC name is 3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde
PubChem CID158318447
Molecular FormulaC14H9Br2NO6
Molecular Weight447.04 g/mol
Exact Mass444.88
IUPAC Name3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde
SMILESO=Cc1cc(Br)c(O)c([N+](=O)[O-])c1.O=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C7H4BrNO4.C7H5BrO2/c8-5-1-4(3-10)2-6(7(5)11)9(12)13;8-6-3-5(4-9)1-2-7(6)10/h1-3,11H;1-4,10H
InChIKeyGONYPQKHKJQONN-UHFFFAOYSA-N
XLogP3.84
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.04
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-5-nitrobenzaldehyde
CID 1494378
4-hydroxy-3-nitrobenzaldehyde
CID 18169
4-bromo-3-nitrobenzaldehyde
CID 808792
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
4-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221610
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde
CID 160975205
2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine
CID 168592594
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
CID 83140133
3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
CID 18677371
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane
CID 162216424
2-bromo-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136913851

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde?
The IUPAC name of 3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde (CID 158318447) is 3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde.
What is the SMILES notation for 3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde?
The canonical SMILES for 3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde is O=Cc1cc(Br)c(O)c([N+](=O)[O-])c1.O=Cc1ccc(O)c(Br)c1.
What is the InChIKey of 3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde?
The InChIKey is GONYPQKHKJQONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO4.C7H5BrO2/c8-5-1-4(3-10)2-6(7(5)11)9(12)13;8-6-3-5(4-9)1-2-7(6)10/h1-3,11H;1-4,10H.
What are the key properties of 3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde?
3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde has a molecular weight of 447.04 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde is sourced from PubChem (CID 158318447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).