1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride

C10H9ClN2O2 — CID 142701969

IUPAC1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
SMILESCl.O=c1ccc2ccc(=O)n3c2n1CC3
InChIInChI=1S/C10H8N2O2.ClH/c13-8-3-1-7-2-4-9(14)12-6-5-11(8)10(7)12;/h1-4H,5-6H2;1H
InChIKeyLPQUFAGXPKTHTC-UHFFFAOYSA-N
MW224.65 g/mol
LogP0.60
Rot. Bonds

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

1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride (PubChem CID 142701969) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride.

Molecular Properties

Compound Name1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
PubChem CID142701969
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
SMILESCl.O=c1ccc2ccc(=O)n3c2n1CC3
InChIInChI=1S/C10H8N2O2.ClH/c13-8-3-1-7-2-4-9(14)12-6-5-11(8)10(7)12;/h1-4H,5-6H2;1H
InChIKeyLPQUFAGXPKTHTC-UHFFFAOYSA-N
XLogP0.60
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 50.60
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-6,8(12),9-triene-5,11-dione;hydrochloride?
The IUPAC name of 1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride (CID 142701969) is 1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride.
What is the SMILES notation for 1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?
The canonical SMILES for 1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride is Cl.O=c1ccc2ccc(=O)n3c2n1CC3.
What is the InChIKey of 1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?
The InChIKey is LPQUFAGXPKTHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.ClH/c13-8-3-1-7-2-4-9(14)12-6-5-11(8)10(7)12;/h1-4H,5-6H2;1H.
What are the key properties of 1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?
1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride has a molecular weight of 224.65 g/mol, XLogP of 0.60, 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-6,8(12),9-triene-5,11-dione;hydrochloride is sourced from PubChem (CID 142701969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).