2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde

C11H9N3O — CID 96620714

IUPAC2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde
SMILESO=Cc1ccc2n1-c1cccnc1NC2
InChIInChI=1S/C11H9N3O/c15-7-9-4-3-8-6-13-11-10(14(8)9)2-1-5-12-11/h1-5,7H,6H2,(H,12,13)
InChIKeyFCCGEAISAJCCLQ-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.61
Rot. Bonds1

About 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde

2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde (PubChem CID 96620714) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde.

Molecular Properties

Compound Name2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde
PubChem CID96620714
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde
SMILESO=Cc1ccc2n1-c1cccnc1NC2
InChIInChI=1S/C11H9N3O/c15-7-9-4-3-8-6-13-11-10(14(8)9)2-1-5-12-11/h1-5,7H,6H2,(H,12,13)
InChIKeyFCCGEAISAJCCLQ-UHFFFAOYSA-N
XLogP1.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde?
The IUPAC name of 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde (CID 96620714) is 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde.
What is the SMILES notation for 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde?
The canonical SMILES for 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde is O=Cc1ccc2n1-c1cccnc1NC2.
What is the InChIKey of 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde?
The InChIKey is FCCGEAISAJCCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c15-7-9-4-3-8-6-13-11-10(14(8)9)2-1-5-12-11/h1-5,7H,6H2,(H,12,13).
What are the key properties of 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde?
2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde has a molecular weight of 199.21 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carbaldehyde is sourced from PubChem (CID 96620714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).