(1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one

C13H10N4O — CID 142798100

IUPAC(1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one
SMILESO=C1/C=N\C=c2\cccc\c2=C\N=C\N=C\C=N/1
InChIInChI=1S/C13H10N4O/c18-13-9-15-7-11-3-1-2-4-12(11)8-16-10-14-5-6-17-13/h1-10H/b11-7-,12-8-,14-5+,15-9-,16-10+,17-6-
InChIKeyKFFSUSNOAAZLAY-YMOHHNOWSA-N
MW238.25 g/mol
LogP-0.06
Rot. Bonds

About (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one

(1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one (PubChem CID 142798100) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one.

Molecular Properties

Compound Name(1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one
PubChem CID142798100
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name(1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one
SMILESO=C1/C=N\C=c2\cccc\c2=C\N=C\N=C\C=N/1
InChIInChI=1S/C13H10N4O/c18-13-9-15-7-11-3-1-2-4-12(11)8-16-10-14-5-6-17-13/h1-10H/b11-7-,12-8-,14-5+,15-9-,16-10+,17-6-
InChIKeyKFFSUSNOAAZLAY-YMOHHNOWSA-N
XLogP-0.06
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one?
The IUPAC name of (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one (CID 142798100) is (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one.
What is the SMILES notation for (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one?
The canonical SMILES for (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one is O=C1/C=N\C=c2\cccc\c2=C\N=C\N=C\C=N/1.
What is the InChIKey of (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one?
The InChIKey is KFFSUSNOAAZLAY-YMOHHNOWSA-N. The full InChI is InChI=1S/C13H10N4O/c18-13-9-15-7-11-3-1-2-4-12(11)8-16-10-14-5-6-17-13/h1-10H/b11-7-,12-8-,14-5+,15-9-,16-10+,17-6-.
What are the key properties of (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one?
(1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one has a molecular weight of 238.25 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,12Z)-3,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1,3,5,7,10,12,14,16-octaen-9-one is sourced from PubChem (CID 142798100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).