2,6-dinitrosobenzaldehyde

C7H4N2O3 — CID 89105952

IUPAC2,6-dinitrosobenzaldehyde
SMILESO=Cc1c(N=O)cccc1N=O
InChIInChI=1S/C7H4N2O3/c10-4-5-6(8-11)2-1-3-7(5)9-12/h1-4H
InChIKeyICKPMMDUMGFSPC-UHFFFAOYSA-N
MW164.12 g/mol
LogP2.29
Rot. Bonds3

About 2,6-dinitrosobenzaldehyde

2,6-dinitrosobenzaldehyde (PubChem CID 89105952) has the molecular formula C7H4N2O3 and a molecular weight of 164.12 g/mol. Its IUPAC name is 2,6-dinitrosobenzaldehyde.

Molecular Properties

Compound Name2,6-dinitrosobenzaldehyde
PubChem CID89105952
Molecular FormulaC7H4N2O3
Molecular Weight164.12 g/mol
Exact Mass164.02
IUPAC Name2,6-dinitrosobenzaldehyde
SMILESO=Cc1c(N=O)cccc1N=O
InChIInChI=1S/C7H4N2O3/c10-4-5-6(8-11)2-1-3-7(5)9-12/h1-4H
InChIKeyICKPMMDUMGFSPC-UHFFFAOYSA-N
XLogP2.29
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dinitrosobenzaldehyde?
The IUPAC name of 2,6-dinitrosobenzaldehyde (CID 89105952) is 2,6-dinitrosobenzaldehyde.
What is the SMILES notation for 2,6-dinitrosobenzaldehyde?
The canonical SMILES for 2,6-dinitrosobenzaldehyde is O=Cc1c(N=O)cccc1N=O.
What is the InChIKey of 2,6-dinitrosobenzaldehyde?
The InChIKey is ICKPMMDUMGFSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3/c10-4-5-6(8-11)2-1-3-7(5)9-12/h1-4H.
What are the key properties of 2,6-dinitrosobenzaldehyde?
2,6-dinitrosobenzaldehyde has a molecular weight of 164.12 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitrosobenzaldehyde is sourced from PubChem (CID 89105952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).