4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C12H12N4O — CID 10376470

IUPAC4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCOc1cc2ncc3c(C)nccc3n2n1
InChIInChI=1S/C12H12N4O/c1-3-17-12-6-11-14-7-9-8(2)13-5-4-10(9)16(11)15-12/h4-7H,3H2,1-2H3
InChIKeyXFPCVTPDSUTVCD-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.98
Rot. Bonds2

About 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 10376470) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID10376470
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCOc1cc2ncc3c(C)nccc3n2n1
InChIInChI=1S/C12H12N4O/c1-3-17-12-6-11-14-7-9-8(2)13-5-4-10(9)16(11)15-12/h4-7H,3H2,1-2H3
InChIKeyXFPCVTPDSUTVCD-UHFFFAOYSA-N
XLogP1.98
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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CID 171351488
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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 10376470) is 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CCOc1cc2ncc3c(C)nccc3n2n1.
What is the InChIKey of 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is XFPCVTPDSUTVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-3-17-12-6-11-14-7-9-8(2)13-5-4-10(9)16(11)15-12/h4-7H,3H2,1-2H3.
What are the key properties of 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 228.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-10-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 10376470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).