6-phenyl-1,2,4,5-tetrazinan-3-one

C8H10N4O — CID 71597524

IUPAC6-phenyl-1,2,4,5-tetrazinan-3-one
SMILESO=C1NNC(c2ccccc2)NN1
InChIInChI=1S/C8H10N4O/c13-8-11-9-7(10-12-8)6-4-2-1-3-5-6/h1-5,7,9-10H,(H2,11,12,13)
InChIKeyAVJNUKOIIWKSGL-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.01
Rot. Bonds1

About 6-phenyl-1,2,4,5-tetrazinan-3-one

6-phenyl-1,2,4,5-tetrazinan-3-one (PubChem CID 71597524) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 6-phenyl-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-phenyl-1,2,4,5-tetrazinan-3-one
PubChem CID71597524
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name6-phenyl-1,2,4,5-tetrazinan-3-one
SMILESO=C1NNC(c2ccccc2)NN1
InChIInChI=1S/C8H10N4O/c13-8-11-9-7(10-12-8)6-4-2-1-3-5-6/h1-5,7,9-10H,(H2,11,12,13)
InChIKeyAVJNUKOIIWKSGL-UHFFFAOYSA-N
XLogP0.01
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-phenyl-1,2,4,5-tetrazinan-3-one (CID 71597524) is 6-phenyl-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-phenyl-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-phenyl-1,2,4,5-tetrazinan-3-one is O=C1NNC(c2ccccc2)NN1.
What is the InChIKey of 6-phenyl-1,2,4,5-tetrazinan-3-one?
The InChIKey is AVJNUKOIIWKSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c13-8-11-9-7(10-12-8)6-4-2-1-3-5-6/h1-5,7,9-10H,(H2,11,12,13).
What are the key properties of 6-phenyl-1,2,4,5-tetrazinan-3-one?
6-phenyl-1,2,4,5-tetrazinan-3-one has a molecular weight of 178.19 g/mol, XLogP of 0.01, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 71597524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).