3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine

C14H9Br3N4 — CID 129203767

IUPAC3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESBrc1ccccc1C1=NNC(c2c(Br)cccc2Br)=NN1
InChIInChI=1S/C14H9Br3N4/c15-9-5-2-1-4-8(9)13-18-20-14(21-19-13)12-10(16)6-3-7-11(12)17/h1-7H,(H,18,19)(H,20,21)
InChIKeyOQGIKMHSRAPNGD-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.19
Rot. Bonds2

About 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine

3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 129203767) has the molecular formula C14H9Br3N4 and a molecular weight of 472.97 g/mol. Its IUPAC name is 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID129203767
Molecular FormulaC14H9Br3N4
Molecular Weight472.97 g/mol
Exact Mass469.84
IUPAC Name3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESBrc1ccccc1C1=NNC(c2c(Br)cccc2Br)=NN1
InChIInChI=1S/C14H9Br3N4/c15-9-5-2-1-4-8(9)13-18-20-14(21-19-13)12-10(16)6-3-7-11(12)17/h1-7H,(H,18,19)(H,20,21)
InChIKeyOQGIKMHSRAPNGD-UHFFFAOYSA-N
XLogP4.19
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine (CID 129203767) is 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine is Brc1ccccc1C1=NNC(c2c(Br)cccc2Br)=NN1.
What is the InChIKey of 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is OQGIKMHSRAPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3N4/c15-9-5-2-1-4-8(9)13-18-20-14(21-19-13)12-10(16)6-3-7-11(12)17/h1-7H,(H,18,19)(H,20,21).
What are the key properties of 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 472.97 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-6-(2,6-dibromophenyl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 129203767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).