3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde

C14H12N2O — CID 177237561

IUPAC3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde
SMILESO=Cc1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C14H12N2O/c17-9-12-8-11-6-3-5-10-4-1-2-7-13(10)14(11)16-15-12/h1-2,4,7-9H,3,5-6H2
InChIKeyUOIFUFLUHJKDBA-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.44
Rot. Bonds1

About 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde

3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde (PubChem CID 177237561) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde.

Molecular Properties

Compound Name3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde
PubChem CID177237561
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde
SMILESO=Cc1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C14H12N2O/c17-9-12-8-11-6-3-5-10-4-1-2-7-13(10)14(11)16-15-12/h1-2,4,7-9H,3,5-6H2
InChIKeyUOIFUFLUHJKDBA-UHFFFAOYSA-N
XLogP2.44
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde?
The IUPAC name of 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde (CID 177237561) is 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde.
What is the SMILES notation for 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde?
The canonical SMILES for 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde is O=Cc1cc2c(nn1)-c1ccccc1CCC2.
What is the InChIKey of 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde?
The InChIKey is UOIFUFLUHJKDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c17-9-12-8-11-6-3-5-10-4-1-2-7-13(10)14(11)16-15-12/h1-2,4,7-9H,3,5-6H2.
What are the key properties of 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde?
3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde has a molecular weight of 224.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde is sourced from PubChem (CID 177237561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).