3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal

C11H8N2O5 — CID 63040575

IUPAC3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
SMILESO=CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C11H8N2O5/c14-5-1-4-12-10(15)8-3-2-7(13(17)18)6-9(8)11(12)16/h2-3,5-6H,1,4H2
InChIKeyKUJVTZTYRIYYBD-UHFFFAOYSA-N
MW248.19 g/mol
LogP0.78
Rot. Bonds4

About 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal

3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal (PubChem CID 63040575) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal.

Molecular Properties

Compound Name3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
PubChem CID63040575
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
SMILESO=CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C11H8N2O5/c14-5-1-4-12-10(15)8-3-2-7(13(17)18)6-9(8)11(12)16/h2-3,5-6H,1,4H2
InChIKeyKUJVTZTYRIYYBD-UHFFFAOYSA-N
XLogP0.78
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 50.78
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione
CID 100997683
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
CID 77051096
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
CID 15939488
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal?
The IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal (CID 63040575) is 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal.
What is the SMILES notation for 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal?
The canonical SMILES for 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal is O=CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal?
The InChIKey is KUJVTZTYRIYYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c14-5-1-4-12-10(15)8-3-2-7(13(17)18)6-9(8)11(12)16/h2-3,5-6H,1,4H2.
What are the key properties of 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal?
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal has a molecular weight of 248.19 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal is sourced from PubChem (CID 63040575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).