3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde

C10H7N3O — CID 87943679

IUPAC3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde
SMILESO=Cc1cn2c(n1)-c1cnccc1C2
InChIInChI=1S/C10H7N3O/c14-6-8-5-13-4-7-1-2-11-3-9(7)10(13)12-8/h1-3,5-6H,4H2
InChIKeyMULKKEOVQXDKQA-UHFFFAOYSA-N
MW185.19 g/mol
LogP1.12
Rot. Bonds1

About 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde

3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde (PubChem CID 87943679) has the molecular formula C10H7N3O and a molecular weight of 185.19 g/mol. Its IUPAC name is 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde.

Molecular Properties

Compound Name3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde
PubChem CID87943679
Molecular FormulaC10H7N3O
Molecular Weight185.19 g/mol
Exact Mass185.06
IUPAC Name3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde
SMILESO=Cc1cn2c(n1)-c1cnccc1C2
InChIInChI=1S/C10H7N3O/c14-6-8-5-13-4-7-1-2-11-3-9(7)10(13)12-8/h1-3,5-6H,4H2
InChIKeyMULKKEOVQXDKQA-UHFFFAOYSA-N
XLogP1.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 51.12
H-Bond Donors ≤ 50
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 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde?
The IUPAC name of 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde (CID 87943679) is 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde.
What is the SMILES notation for 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde?
The canonical SMILES for 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde is O=Cc1cn2c(n1)-c1cnccc1C2.
What is the InChIKey of 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde?
The InChIKey is MULKKEOVQXDKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O/c14-6-8-5-13-4-7-1-2-11-3-9(7)10(13)12-8/h1-3,5-6H,4H2.
What are the key properties of 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde?
3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde has a molecular weight of 185.19 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-4-carbaldehyde is sourced from PubChem (CID 87943679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).