3,4-dinitrobenzaldehyde

C7H4N2O5 — CID 3362201

IUPAC3,4-dinitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H
InChIKeyHWEAXMDJIUCDRB-UHFFFAOYSA-N
MW196.12 g/mol
LogP1.32
Rot. Bonds3

About 3,4-dinitrobenzaldehyde

3,4-dinitrobenzaldehyde (PubChem CID 3362201) has the molecular formula C7H4N2O5 and a molecular weight of 196.12 g/mol. Its IUPAC name is 3,4-dinitrobenzaldehyde.

Molecular Properties

Compound Name3,4-dinitrobenzaldehyde
PubChem CID3362201
Molecular FormulaC7H4N2O5
Molecular Weight196.12 g/mol
Exact Mass196.01
IUPAC Name3,4-dinitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H
InChIKeyHWEAXMDJIUCDRB-UHFFFAOYSA-N
XLogP1.32
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dinitrobenzaldehyde?
The IUPAC name of 3,4-dinitrobenzaldehyde (CID 3362201) is 3,4-dinitrobenzaldehyde.
What is the SMILES notation for 3,4-dinitrobenzaldehyde?
The canonical SMILES for 3,4-dinitrobenzaldehyde is O=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dinitrobenzaldehyde?
The InChIKey is HWEAXMDJIUCDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H.
What are the key properties of 3,4-dinitrobenzaldehyde?
3,4-dinitrobenzaldehyde has a molecular weight of 196.12 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrobenzaldehyde is sourced from PubChem (CID 3362201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).