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

C10H6N2O2 — CID 68605821

IUPAC1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione
SMILESO=c1ccc2ccc(=O)n3ccn1c23
InChIInChI=1S/C10H6N2O2/c13-8-3-1-7-2-4-9(14)12-6-5-11(8)10(7)12/h1-6H
InChIKeyMMUYWCUHCPWDAH-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.35
Rot. Bonds

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

1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione (PubChem CID 68605821) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione.

Molecular Properties

Compound Name1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione
PubChem CID68605821
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione
SMILESO=c1ccc2ccc(=O)n3ccn1c23
InChIInChI=1S/C10H6N2O2/c13-8-3-1-7-2-4-9(14)12-6-5-11(8)10(7)12/h1-6H
InChIKeyMMUYWCUHCPWDAH-UHFFFAOYSA-N
XLogP0.35
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.35
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?
The IUPAC name of 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione (CID 68605821) is 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione.
What is the SMILES notation for 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione?
The canonical SMILES for 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione is 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?
The InChIKey is MMUYWCUHCPWDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c13-8-3-1-7-2-4-9(14)12-6-5-11(8)10(7)12/h1-6H.
What are the key properties of 1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione?
1,4-diazatricyclo[6.3.1.04,12]dodeca-2,6,8(12),9-tetraene-5,11-dione has a molecular weight of 186.17 g/mol, XLogP of 0.35, 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 is sourced from PubChem (CID 68605821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).