4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one

C11H6N2O — CID 19874670

IUPAC4,10-diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one
SMILESC1=CC2=C3C(=CC=NC3=O)C=C2N=C1
InChIInChI=1S/C11H6N2O/c14-11-10-7(3-5-13-11)6-9-8(10)2-1-4-12-9/h1-6H
InChIKeyJJLJCNFQCYAUHG-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.70
Rot. Bonds

About 4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one

4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one (PubChem CID 19874670) has the molecular formula C11H6N2O and a molecular weight of 182.18 g/mol. Its IUPAC name is 4,10-diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one.

Molecular Properties

Compound Name4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one
PubChem CID19874670
Molecular FormulaC11H6N2O
Molecular Weight182.18 g/mol
Exact Mass182.05
IUPAC Name4,10-diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one
SMILESC1=CC2=C3C(=CC=NC3=O)C=C2N=C1
InChIInChI=1S/C11H6N2O/c14-11-10-7(3-5-13-11)6-9-8(10)2-1-4-12-9/h1-6H
InChIKeyJJLJCNFQCYAUHG-UHFFFAOYSA-N
XLogP-0.70
TPSA41.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity513

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one?
The IUPAC name of 4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one (CID 19874670) is 4,10-diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one.
What is the SMILES notation for 4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one?
The canonical SMILES for 4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one is C1=CC2=C3C(=CC=NC3=O)C=C2N=C1.
What is the InChIKey of 4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one?
The InChIKey is JJLJCNFQCYAUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O/c14-11-10-7(3-5-13-11)6-9-8(10)2-1-4-12-9/h1-6H.
What are the key properties of 4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one?
4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one has a molecular weight of 182.18 g/mol, XLogP of -0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-Diazatricyclo[7.4.0.02,7]trideca-1,4,6,8,10,12-hexaen-3-one is sourced from PubChem (CID 19874670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).