3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene

C11H12N2 — CID 56993502

IUPAC3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene
SMILESC1=CC2CN=C3CC=CC(N=C1)C32
InChIInChI=1S/C11H12N2/c1-4-9-11-8(3-2-6-12-9)7-13-10(11)5-1/h1-4,6,8-9,11H,5,7H2
InChIKeyRGQUONXCNVTUFL-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.64
Rot. Bonds

About 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene

3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene (PubChem CID 56993502) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene.

Molecular Properties

Compound Name3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene
PubChem CID56993502
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene
SMILESC1=CC2CN=C3CC=CC(N=C1)C32
InChIInChI=1S/C11H12N2/c1-4-9-11-8(3-2-6-12-9)7-13-10(11)5-1/h1-4,6,8-9,11H,5,7H2
InChIKeyRGQUONXCNVTUFL-UHFFFAOYSA-N
XLogP1.64
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 12471325
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CID 91047369
3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine
CID 164669517
3,3a,4,5-tetrahydro-2H-indole
CID 53636670
8,9,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 53954006
4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole
CID 57046091
3a,6,7,7a-tetrahydro-1H-isoindole
CID 57114703
4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole
CID 57132388
3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
CID 57290287
3a,4,7,7a-tetrahydro-1H-isoindole
CID 69364730
3a,4,7,7a-tetrahydro-3H-indole
CID 70103625
4a,5,6,8a-Tetrahydroquinoline
CID 89208907

Frequently Asked Questions

What is the IUPAC name of 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene?
The IUPAC name of 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene (CID 56993502) is 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene.
What is the SMILES notation for 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene?
The canonical SMILES for 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene is C1=CC2CN=C3CC=CC(N=C1)C32.
What is the InChIKey of 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene?
The InChIKey is RGQUONXCNVTUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-4-9-11-8(3-2-6-12-9)7-13-10(11)5-1/h1-4,6,8-9,11H,5,7H2.
What are the key properties of 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene?
3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene has a molecular weight of 172.23 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene is sourced from PubChem (CID 56993502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).