3-[2-(3-oxopropylideneamino)ethylimino]propanal

C8H12N2O2 — CID 10457359

IUPAC3-[2-(3-oxopropylideneamino)ethylimino]propanal
SMILESO=CC/C=N/CC/N=C/CC=O
InChIInChI=1S/C8H12N2O2/c11-7-1-3-9-5-6-10-4-2-8-12/h3-4,7-8H,1-2,5-6H2/b9-3+,10-4+
InChIKeyOGUKLZJDLFGTNI-LQIBPGRFSA-N
MW168.20 g/mol
LogP0.31
Rot. Bonds7

About 3-[2-(3-oxopropylideneamino)ethylimino]propanal

3-[2-(3-oxopropylideneamino)ethylimino]propanal (PubChem CID 10457359) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-[2-(3-oxopropylideneamino)ethylimino]propanal.

Molecular Properties

Compound Name3-[2-(3-oxopropylideneamino)ethylimino]propanal
PubChem CID10457359
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-[2-(3-oxopropylideneamino)ethylimino]propanal
SMILESO=CC/C=N/CC/N=C/CC=O
InChIInChI=1S/C8H12N2O2/c11-7-1-3-9-5-6-10-4-2-8-12/h3-4,7-8H,1-2,5-6H2/b9-3+,10-4+
InChIKeyOGUKLZJDLFGTNI-LQIBPGRFSA-N
XLogP0.31
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[2-(3-oxopropylideneamino)ethylimino]propanal 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 3-[2-(3-oxopropylideneamino)ethylimino]propanal?
The IUPAC name of 3-[2-(3-oxopropylideneamino)ethylimino]propanal (CID 10457359) is 3-[2-(3-oxopropylideneamino)ethylimino]propanal.
What is the SMILES notation for 3-[2-(3-oxopropylideneamino)ethylimino]propanal?
The canonical SMILES for 3-[2-(3-oxopropylideneamino)ethylimino]propanal is O=CC/C=N/CC/N=C/CC=O.
What is the InChIKey of 3-[2-(3-oxopropylideneamino)ethylimino]propanal?
The InChIKey is OGUKLZJDLFGTNI-LQIBPGRFSA-N. The full InChI is InChI=1S/C8H12N2O2/c11-7-1-3-9-5-6-10-4-2-8-12/h3-4,7-8H,1-2,5-6H2/b9-3+,10-4+.
What are the key properties of 3-[2-(3-oxopropylideneamino)ethylimino]propanal?
3-[2-(3-oxopropylideneamino)ethylimino]propanal has a molecular weight of 168.20 g/mol, XLogP of 0.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxopropylideneamino)ethylimino]propanal is sourced from PubChem (CID 10457359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).