4-bromo-3,5-dinitrobenzaldehyde

C7H3BrN2O5 — CID 91286899

IUPAC4-bromo-3,5-dinitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C7H3BrN2O5/c8-7-5(9(12)13)1-4(3-11)2-6(7)10(14)15/h1-3H
InChIKeyHLWYGPNOVZPODO-UHFFFAOYSA-N
MW275.01 g/mol
LogP2.08
Rot. Bonds3

About 4-bromo-3,5-dinitrobenzaldehyde

4-bromo-3,5-dinitrobenzaldehyde (PubChem CID 91286899) has the molecular formula C7H3BrN2O5 and a molecular weight of 275.01 g/mol. Its IUPAC name is 4-bromo-3,5-dinitrobenzaldehyde.

Molecular Properties

Compound Name4-bromo-3,5-dinitrobenzaldehyde
PubChem CID91286899
Molecular FormulaC7H3BrN2O5
Molecular Weight275.01 g/mol
Exact Mass273.92
IUPAC Name4-bromo-3,5-dinitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C7H3BrN2O5/c8-7-5(9(12)13)1-4(3-11)2-6(7)10(14)15/h1-3H
InChIKeyHLWYGPNOVZPODO-UHFFFAOYSA-N
XLogP2.08
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.01
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-3-nitrobenzaldehyde
CID 808792
3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 158318447
4-hydroxy-3-nitrobenzaldehyde
CID 18169
3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
CID 18677371
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde
CID 160975205
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
CID 171014462
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane
CID 162216424

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dinitrobenzaldehyde?
The IUPAC name of 4-bromo-3,5-dinitrobenzaldehyde (CID 91286899) is 4-bromo-3,5-dinitrobenzaldehyde.
What is the SMILES notation for 4-bromo-3,5-dinitrobenzaldehyde?
The canonical SMILES for 4-bromo-3,5-dinitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3,5-dinitrobenzaldehyde?
The InChIKey is HLWYGPNOVZPODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrN2O5/c8-7-5(9(12)13)1-4(3-11)2-6(7)10(14)15/h1-3H.
What are the key properties of 4-bromo-3,5-dinitrobenzaldehyde?
4-bromo-3,5-dinitrobenzaldehyde has a molecular weight of 275.01 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dinitrobenzaldehyde is sourced from PubChem (CID 91286899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).