2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde

C13H14N2O2 — CID 59257859

IUPAC2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde
SMILESO=CCN1CC2CCC(=O)Nc3cccc1c32
InChIInChI=1S/C13H14N2O2/c16-7-6-15-8-9-4-5-12(17)14-10-2-1-3-11(15)13(9)10/h1-3,7,9H,4-6,8H2,(H,14,17)
InChIKeyPBJBEQHZUBIEDB-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.52
Rot. Bonds2

About 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde

2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde (PubChem CID 59257859) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde
PubChem CID59257859
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde
SMILESO=CCN1CC2CCC(=O)Nc3cccc1c32
InChIInChI=1S/C13H14N2O2/c16-7-6-15-8-9-4-5-12(17)14-10-2-1-3-11(15)13(9)10/h1-3,7,9H,4-6,8H2,(H,14,17)
InChIKeyPBJBEQHZUBIEDB-UHFFFAOYSA-N
XLogP1.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-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-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde?
The IUPAC name of 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde (CID 59257859) is 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde.
What is the SMILES notation for 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde?
The canonical SMILES for 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde is O=CCN1CC2CCC(=O)Nc3cccc1c32.
What is the InChIKey of 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde?
The InChIKey is PBJBEQHZUBIEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-7-6-15-8-9-4-5-12(17)14-10-2-1-3-11(15)13(9)10/h1-3,7,9H,4-6,8H2,(H,14,17).
What are the key properties of 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde?
2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde has a molecular weight of 230.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde is sourced from PubChem (CID 59257859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).