2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione

C10H4N2O2 — CID 67815094

IUPAC2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione
SMILESO=C1C=c2nccc3c2=C(N=C3)C1=O
InChIInChI=1S/C10H4N2O2/c13-7-3-6-8-5(1-2-11-6)4-12-9(8)10(7)14/h1-4H
InChIKeyHKWQJQLUGFZZIF-UHFFFAOYSA-N
MW184.15 g/mol
LogP-1.45
Rot. Bonds

About 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione

2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione (PubChem CID 67815094) has the molecular formula C10H4N2O2 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione.

Molecular Properties

Compound Name2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione
PubChem CID67815094
Molecular FormulaC10H4N2O2
Molecular Weight184.15 g/mol
Exact Mass184.03
IUPAC Name2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione
SMILESO=C1C=c2nccc3c2=C(N=C3)C1=O
InChIInChI=1S/C10H4N2O2/c13-7-3-6-8-5(1-2-11-6)4-12-9(8)10(7)14/h1-4H
InChIKeyHKWQJQLUGFZZIF-UHFFFAOYSA-N
XLogP-1.45
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione?
The IUPAC name of 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione (CID 67815094) is 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione.
What is the SMILES notation for 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione?
The canonical SMILES for 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione is O=C1C=c2nccc3c2=C(N=C3)C1=O.
What is the InChIKey of 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione?
The InChIKey is HKWQJQLUGFZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2O2/c13-7-3-6-8-5(1-2-11-6)4-12-9(8)10(7)14/h1-4H.
What are the key properties of 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione?
2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione has a molecular weight of 184.15 g/mol, XLogP of -1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8-pentaene-10,11-dione is sourced from PubChem (CID 67815094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).