1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride

C10H8Cl2N2O2 — CID 140814928

IUPAC1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride
SMILESCl.Cl.O=c1ccc2ccc(=O)n3ccn1c23
InChIInChI=1S/C10H6N2O2.2ClH/c13-8-3-1-7-2-4-9(14)12-6-5-11(8)10(7)12;;/h1-6H;2*1H
InChIKeyQSGPBUJPFUWBNO-UHFFFAOYSA-N
MW259.09 g/mol
LogP1.19
Rot. Bonds

About 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride

1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride (PubChem CID 140814928) has the molecular formula C10H8Cl2N2O2 and a molecular weight of 259.09 g/mol. Its IUPAC name is 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride.

Molecular Properties

Compound Name1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride
PubChem CID140814928
Molecular FormulaC10H8Cl2N2O2
Molecular Weight259.09 g/mol
Exact Mass258.00
IUPAC Name1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride
SMILESCl.Cl.O=c1ccc2ccc(=O)n3ccn1c23
InChIInChI=1S/C10H6N2O2.2ClH/c13-8-3-1-7-2-4-9(14)12-6-5-11(8)10(7)12;;/h1-6H;2*1H
InChIKeyQSGPBUJPFUWBNO-UHFFFAOYSA-N
XLogP1.19
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride?
The IUPAC name of 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride (CID 140814928) is 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride.
What is the SMILES notation for 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride?
The canonical SMILES for 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride is Cl.Cl.O=c1ccc2ccc(=O)n3ccn1c23.
What is the InChIKey of 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride?
The InChIKey is QSGPBUJPFUWBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2.2ClH/c13-8-3-1-7-2-4-9(14)12-6-5-11(8)10(7)12;;/h1-6H;2*1H.
What are the key properties of 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride?
1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride has a molecular weight of 259.09 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione;dihydrochloride is sourced from PubChem (CID 140814928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).