4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C10H8N4O2 — CID 135410193

IUPAC4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cc2ncc3c(=O)[nH]ccc3n2n1
InChIInChI=1S/C10H8N4O2/c1-16-9-4-8-12-5-6-7(14(8)13-9)2-3-11-10(6)15/h2-5H,1H3,(H,11,15)
InChIKeyFPHPTQRGLUQVGE-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.58
Rot. Bonds1

About 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 135410193) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID135410193
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cc2ncc3c(=O)[nH]ccc3n2n1
InChIInChI=1S/C10H8N4O2/c1-16-9-4-8-12-5-6-7(14(8)13-9)2-3-11-10(6)15/h2-5H,1H3,(H,11,15)
InChIKeyFPHPTQRGLUQVGE-UHFFFAOYSA-N
XLogP0.58
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 135410193) is 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1cc2ncc3c(=O)[nH]ccc3n2n1.
What is the InChIKey of 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is FPHPTQRGLUQVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c1-16-9-4-8-12-5-6-7(14(8)13-9)2-3-11-10(6)15/h2-5H,1H3,(H,11,15).
What are the key properties of 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 216.20 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 135410193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).