2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde

C10H6N2O5 — CID 138115501

IUPAC2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde
SMILESO=CCc1cc([N+](=O)[O-])cc2c1C(=O)NC2=O
InChIInChI=1S/C10H6N2O5/c13-2-1-5-3-6(12(16)17)4-7-8(5)10(15)11-9(7)14/h2-4H,1H2,(H,11,14,15)
InChIKeyPQTXOWVFGDENOV-UHFFFAOYSA-N
MW234.17 g/mol
LogP0.22
Rot. Bonds3

About 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde

2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde (PubChem CID 138115501) has the molecular formula C10H6N2O5 and a molecular weight of 234.17 g/mol. Its IUPAC name is 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde
PubChem CID138115501
Molecular FormulaC10H6N2O5
Molecular Weight234.17 g/mol
Exact Mass234.03
IUPAC Name2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde
SMILESO=CCc1cc([N+](=O)[O-])cc2c1C(=O)NC2=O
InChIInChI=1S/C10H6N2O5/c13-2-1-5-3-6(12(16)17)4-7-8(5)10(15)11-9(7)14/h2-4H,1H2,(H,11,14,15)
InChIKeyPQTXOWVFGDENOV-UHFFFAOYSA-N
XLogP0.22
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 50.22
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde?
The IUPAC name of 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde (CID 138115501) is 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde.
What is the SMILES notation for 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde?
The canonical SMILES for 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde is O=CCc1cc([N+](=O)[O-])cc2c1C(=O)NC2=O.
What is the InChIKey of 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde?
The InChIKey is PQTXOWVFGDENOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5/c13-2-1-5-3-6(12(16)17)4-7-8(5)10(15)11-9(7)14/h2-4H,1H2,(H,11,14,15).
What are the key properties of 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde?
2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde has a molecular weight of 234.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde is sourced from PubChem (CID 138115501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).