3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C11H10N4O — CID 15076568

IUPAC3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCc1ncc2c(=O)[nH]c3cccnc3n12
InChIInChI=1S/C11H10N4O/c1-2-9-13-6-8-11(16)14-7-4-3-5-12-10(7)15(8)9/h3-6H,2H2,1H3,(H,14,16)
InChIKeyJITUOVWOCIXEEZ-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.13
Rot. Bonds1

About 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 15076568) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID15076568
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCc1ncc2c(=O)[nH]c3cccnc3n12
InChIInChI=1S/C11H10N4O/c1-2-9-13-6-8-11(16)14-7-4-3-5-12-10(7)15(8)9/h3-6H,2H2,1H3,(H,14,16)
InChIKeyJITUOVWOCIXEEZ-UHFFFAOYSA-N
XLogP1.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 15076568) is 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CCc1ncc2c(=O)[nH]c3cccnc3n12.
What is the InChIKey of 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is JITUOVWOCIXEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-2-9-13-6-8-11(16)14-7-4-3-5-12-10(7)15(8)9/h3-6H,2H2,1H3,(H,14,16).
What are the key properties of 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 214.23 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 15076568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).