1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione

C12H8N4O2 — CID 140536959

IUPAC1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione
SMILESO=C1c2cc3c(=O)[nH]ncc3n2Cc2cccn21
InChIInChI=1S/C12H8N4O2/c17-11-8-4-9-12(18)15-3-1-2-7(15)6-16(9)10(8)5-13-14-11/h1-5H,6H2,(H,14,17)
InChIKeyBULBEFNUFIQMLV-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.58
Rot. Bonds

About 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione

1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione (PubChem CID 140536959) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione.

Molecular Properties

Compound Name1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione
PubChem CID140536959
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione
SMILESO=C1c2cc3c(=O)[nH]ncc3n2Cc2cccn21
InChIInChI=1S/C12H8N4O2/c17-11-8-4-9-12(18)15-3-1-2-7(15)6-16(9)10(8)5-13-14-11/h1-5H,6H2,(H,14,17)
InChIKeyBULBEFNUFIQMLV-UHFFFAOYSA-N
XLogP0.58
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
CID 68866238
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1-tert-butyl-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 155762496
5-methyl-3H-pyridazino[4,5-b]indol-4-one
CID 3056946
1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 66602762
2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 3240920
azane;2H-phthalazin-1-one;platinum(2+);dichloride
CID 15950509
5,7-dimethyl-3H-pyridazino[4,5-b]indol-4-one
CID 162683751
6-ethenyl-2H-phthalazin-1-one
CID 86675174
ethyl 2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)acetate
CID 165392980
2H-phthalazin-1-one;sulfuric acid
CID 158817716
2H-pyrido[3,4-d]pyridazin-1-one
CID 10909714

Frequently Asked Questions

What is the IUPAC name of 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione?
The IUPAC name of 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione (CID 140536959) is 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione.
What is the SMILES notation for 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione?
The canonical SMILES for 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione is O=C1c2cc3c(=O)[nH]ncc3n2Cc2cccn21.
What is the InChIKey of 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione?
The InChIKey is BULBEFNUFIQMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c17-11-8-4-9-12(18)15-3-1-2-7(15)6-16(9)10(8)5-13-14-11/h1-5H,6H2,(H,14,17).
What are the key properties of 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione?
1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione has a molecular weight of 240.22 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,11-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,8,12,14-pentaene-6,10-dione is sourced from PubChem (CID 140536959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).