1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

C10H11N3O — CID 129077061

IUPAC1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESO=c1[nH]c2cccc3c2n1CCCN3
InChIInChI=1S/C10H11N3O/c14-10-12-8-4-1-3-7-9(8)13(10)6-2-5-11-7/h1,3-4,11H,2,5-6H2,(H,12,14)
InChIKeyZDQAUPFGMIEROD-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.15
Rot. Bonds

About 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (PubChem CID 129077061) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.

Molecular Properties

Compound Name1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
PubChem CID129077061
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESO=c1[nH]c2cccc3c2n1CCCN3
InChIInChI=1S/C10H11N3O/c14-10-12-8-4-1-3-7-9(8)13(10)6-2-5-11-7/h1,3-4,11H,2,5-6H2,(H,12,14)
InChIKeyZDQAUPFGMIEROD-UHFFFAOYSA-N
XLogP1.15
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The IUPAC name of 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (CID 129077061) is 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.
What is the SMILES notation for 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The canonical SMILES for 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is O=c1[nH]c2cccc3c2n1CCCN3.
What is the InChIKey of 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The InChIKey is ZDQAUPFGMIEROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c14-10-12-8-4-1-3-7-9(8)13(10)6-2-5-11-7/h1,3-4,11H,2,5-6H2,(H,12,14).
What are the key properties of 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one has a molecular weight of 189.22 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is sourced from PubChem (CID 129077061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).