4-hydroxy-2,5-dinitrobenzaldehyde

C7H4N2O6 — CID 118176049

IUPAC4-hydroxy-2,5-dinitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O6/c10-3-4-1-6(9(14)15)7(11)2-5(4)8(12)13/h1-3,11H
InChIKeyCTQDXXQNWXESOT-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.02
Rot. Bonds3

About 4-hydroxy-2,5-dinitrobenzaldehyde

4-hydroxy-2,5-dinitrobenzaldehyde (PubChem CID 118176049) has the molecular formula C7H4N2O6 and a molecular weight of 212.12 g/mol. Its IUPAC name is 4-hydroxy-2,5-dinitrobenzaldehyde.

Molecular Properties

Compound Name4-hydroxy-2,5-dinitrobenzaldehyde
PubChem CID118176049
Molecular FormulaC7H4N2O6
Molecular Weight212.12 g/mol
Exact Mass212.01
IUPAC Name4-hydroxy-2,5-dinitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O6/c10-3-4-1-6(9(14)15)7(11)2-5(4)8(12)13/h1-3,11H
InChIKeyCTQDXXQNWXESOT-UHFFFAOYSA-N
XLogP1.02
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.02
H-Bond Donors ≤ 51
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

4-hydroxy-2-methyl-5-nitrobenzaldehyde
CID 86664213
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-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
CID 158766673
2,4-diformyl-5-nitrobenzonitrile
CID 170996405
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
3-nitronaphthalene-2-carbaldehyde
CID 12069028
4-hydroxy-3-nitrobenzaldehyde
CID 18169
4-bromo-5-chloro-2-nitrobenzaldehyde
CID 15366549
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
2,3,4-trifluoro-5-nitrophenol
CID 131582853
2-nitro-5-sulfanylbenzaldehyde
CID 54341187

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,5-dinitrobenzaldehyde?
The IUPAC name of 4-hydroxy-2,5-dinitrobenzaldehyde (CID 118176049) is 4-hydroxy-2,5-dinitrobenzaldehyde.
What is the SMILES notation for 4-hydroxy-2,5-dinitrobenzaldehyde?
The canonical SMILES for 4-hydroxy-2,5-dinitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])c(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-2,5-dinitrobenzaldehyde?
The InChIKey is CTQDXXQNWXESOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6/c10-3-4-1-6(9(14)15)7(11)2-5(4)8(12)13/h1-3,11H.
What are the key properties of 4-hydroxy-2,5-dinitrobenzaldehyde?
4-hydroxy-2,5-dinitrobenzaldehyde has a molecular weight of 212.12 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,5-dinitrobenzaldehyde is sourced from PubChem (CID 118176049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).