1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione

C16H16N4O2 — CID 12884988

IUPAC1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione
SMILESO=C1NN(Cc2ccccc2)C(=O)N(Cc2ccccc2)N1
InChIInChI=1S/C16H16N4O2/c21-15-17-19(11-13-7-3-1-4-8-13)16(22)20(18-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,17,18,21)
InChIKeyFDFBVEJNYJIMMH-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.25
Rot. Bonds4

About 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione

1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione (PubChem CID 12884988) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione.

Molecular Properties

Compound Name1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione
PubChem CID12884988
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione
SMILESO=C1NN(Cc2ccccc2)C(=O)N(Cc2ccccc2)N1
InChIInChI=1S/C16H16N4O2/c21-15-17-19(11-13-7-3-1-4-8-13)16(22)20(18-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,17,18,21)
InChIKeyFDFBVEJNYJIMMH-UHFFFAOYSA-N
XLogP2.25
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione?
The IUPAC name of 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione (CID 12884988) is 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione.
What is the SMILES notation for 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione?
The canonical SMILES for 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione is O=C1NN(Cc2ccccc2)C(=O)N(Cc2ccccc2)N1.
What is the InChIKey of 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione?
The InChIKey is FDFBVEJNYJIMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c21-15-17-19(11-13-7-3-1-4-8-13)16(22)20(18-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,17,18,21).
What are the key properties of 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione?
1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione has a molecular weight of 296.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibenzyl-1,2,4,5-tetrazinane-3,6-dione is sourced from PubChem (CID 12884988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).