4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one

C11H14N4O — CID 136773978

IUPAC4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
SMILESCc1nc2[nH]c(=O)c3c(n2n1)CCCCC3
InChIInChI=1S/C11H14N4O/c1-7-12-11-13-10(16)8-5-3-2-4-6-9(8)15(11)14-7/h2-6H2,1H3,(H,12,13,14,16)
InChIKeyGDKHFNUNPNXDQY-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.99
Rot. Bonds

About 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one

4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one (PubChem CID 136773978) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
PubChem CID136773978
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
SMILESCc1nc2[nH]c(=O)c3c(n2n1)CCCCC3
InChIInChI=1S/C11H14N4O/c1-7-12-11-13-10(16)8-5-3-2-4-6-9(8)15(11)14-7/h2-6H2,1H3,(H,12,13,14,16)
InChIKeyGDKHFNUNPNXDQY-UHFFFAOYSA-N
XLogP0.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The IUPAC name of 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one (CID 136773978) is 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one.
What is the SMILES notation for 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The canonical SMILES for 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one is Cc1nc2[nH]c(=O)c3c(n2n1)CCCCC3.
What is the InChIKey of 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The InChIKey is GDKHFNUNPNXDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-7-12-11-13-10(16)8-5-3-2-4-6-9(8)15(11)14-7/h2-6H2,1H3,(H,12,13,14,16).
What are the key properties of 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one has a molecular weight of 218.26 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,5,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one is sourced from PubChem (CID 136773978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).