2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride

C9H11Cl2N3O — CID 140983542

IUPAC2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride
SMILESCl.Cl.O=C1NC=C2C=CC=C3NCC1N23
InChIInChI=1S/C9H9N3O.2ClH/c13-9-7-5-10-8-3-1-2-6(4-11-9)12(7)8;;/h1-4,7,10H,5H2,(H,11,13);2*1H
InChIKeyBMJNEIBYNBAJIE-UHFFFAOYSA-N
MW248.11 g/mol
LogP0.49
Rot. Bonds

About 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride

2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride (PubChem CID 140983542) has the molecular formula C9H11Cl2N3O and a molecular weight of 248.11 g/mol. Its IUPAC name is 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride.

Molecular Properties

Compound Name2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride
PubChem CID140983542
Molecular FormulaC9H11Cl2N3O
Molecular Weight248.11 g/mol
Exact Mass247.03
IUPAC Name2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride
SMILESCl.Cl.O=C1NC=C2C=CC=C3NCC1N23
InChIInChI=1S/C9H9N3O.2ClH/c13-9-7-5-10-8-3-1-2-6(4-11-9)12(7)8;;/h1-4,7,10H,5H2,(H,11,13);2*1H
InChIKeyBMJNEIBYNBAJIE-UHFFFAOYSA-N
XLogP0.49
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride with MolForge

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Related Compounds

1,2,3,5-Tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 138634521
1,2,3,5-Tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 140764866
2,6,12-Triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one
CID 140977082
1,2,3,5-Tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 141366494

Frequently Asked Questions

What is the IUPAC name of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride?
The IUPAC name of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride (CID 140983542) is 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride.
What is the SMILES notation for 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride?
The canonical SMILES for 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride is Cl.Cl.O=C1NC=C2C=CC=C3NCC1N23.
What is the InChIKey of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride?
The InChIKey is BMJNEIBYNBAJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.2ClH/c13-9-7-5-10-8-3-1-2-6(4-11-9)12(7)8;;/h1-4,7,10H,5H2,(H,11,13);2*1H.
What are the key properties of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride?
2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride has a molecular weight of 248.11 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride is sourced from PubChem (CID 140983542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).