1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one

C13H16N2O — CID 67517694

IUPAC1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one
SMILESO=C1C2C=CN=CC2CCC2CC=CCN12
InChIInChI=1S/C13H16N2O/c16-13-12-6-7-14-9-10(12)4-5-11-3-1-2-8-15(11)13/h1-2,6-7,9-12H,3-5,8H2
InChIKeyVBFIMIMSEKBEDV-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.77
Rot. Bonds

About 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one

1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one (PubChem CID 67517694) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one.

Molecular Properties

Compound Name1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one
PubChem CID67517694
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one
SMILESO=C1C2C=CN=CC2CCC2CC=CCN12
InChIInChI=1S/C13H16N2O/c16-13-12-6-7-14-9-10(12)4-5-11-3-1-2-8-15(11)13/h1-2,6-7,9-12H,3-5,8H2
InChIKeyVBFIMIMSEKBEDV-UHFFFAOYSA-N
XLogP1.77
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one?
The IUPAC name of 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one (CID 67517694) is 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one.
What is the SMILES notation for 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one?
The canonical SMILES for 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one is O=C1C2C=CN=CC2CCC2CC=CCN12.
What is the InChIKey of 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one?
The InChIKey is VBFIMIMSEKBEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-13-12-6-7-14-9-10(12)4-5-11-3-1-2-8-15(11)13/h1-2,6-7,9-12H,3-5,8H2.
What are the key properties of 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one?
1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one has a molecular weight of 216.28 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diazatricyclo[9.4.0.03,8]pentadeca-4,6,13-trien-2-one is sourced from PubChem (CID 67517694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).