2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one

C11H6N4O — CID 23119574

IUPAC2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one
SMILESO=c1nc2cccnc2nc2ncccc12
InChIInChI=1S/C11H6N4O/c16-11-7-3-1-5-12-9(7)15-10-8(14-11)4-2-6-13-10/h1-6H
InChIKeyPNOWAIXMXHHWFQ-UHFFFAOYSA-N
MW210.20 g/mol
LogP0.93
Rot. Bonds

About 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one

2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one (PubChem CID 23119574) has the molecular formula C11H6N4O and a molecular weight of 210.20 g/mol. Its IUPAC name is 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one.

Molecular Properties

Compound Name2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one
PubChem CID23119574
Molecular FormulaC11H6N4O
Molecular Weight210.20 g/mol
Exact Mass210.05
IUPAC Name2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one
SMILESO=c1nc2cccnc2nc2ncccc12
InChIInChI=1S/C11H6N4O/c16-11-7-3-1-5-12-9(7)15-10-8(14-11)4-2-6-13-10/h1-6H
InChIKeyPNOWAIXMXHHWFQ-UHFFFAOYSA-N
XLogP0.93
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one?
The IUPAC name of 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one (CID 23119574) is 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one.
What is the SMILES notation for 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one?
The canonical SMILES for 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one is O=c1nc2cccnc2nc2ncccc12.
What is the InChIKey of 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one?
The InChIKey is PNOWAIXMXHHWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O/c16-11-7-3-1-5-12-9(7)15-10-8(14-11)4-2-6-13-10/h1-6H.
What are the key properties of 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one?
2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one has a molecular weight of 210.20 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),2,4,6,8,12,14-heptaen-10-one is sourced from PubChem (CID 23119574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).