5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one

C10H13N3O — CID 23453906

IUPAC5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one
SMILESO=c1cc2c(n[nH]1)CC1CCCC2N1
InChIInChI=1S/C10H13N3O/c14-10-5-7-8-3-1-2-6(11-8)4-9(7)12-13-10/h5-6,8,11H,1-4H2,(H,13,14)
InChIKeyAVDDCAPRTGZJFA-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.51
Rot. Bonds

About 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one

5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one (PubChem CID 23453906) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one.

Molecular Properties

Compound Name5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one
PubChem CID23453906
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one
SMILESO=c1cc2c(n[nH]1)CC1CCCC2N1
InChIInChI=1S/C10H13N3O/c14-10-5-7-8-3-1-2-6(11-8)4-9(7)12-13-10/h5-6,8,11H,1-4H2,(H,13,14)
InChIKeyAVDDCAPRTGZJFA-UHFFFAOYSA-N
XLogP0.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one?
The IUPAC name of 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one (CID 23453906) is 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one.
What is the SMILES notation for 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one?
The canonical SMILES for 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one is O=c1cc2c(n[nH]1)CC1CCCC2N1.
What is the InChIKey of 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one?
The InChIKey is AVDDCAPRTGZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c14-10-5-7-8-3-1-2-6(11-8)4-9(7)12-13-10/h5-6,8,11H,1-4H2,(H,13,14).
What are the key properties of 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one?
5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one has a molecular weight of 191.23 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one is sourced from PubChem (CID 23453906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).