3-(4-bromophenyl)-1,2,4,5-tetrazine

C8H5BrN4 — CID 642839

IUPAC3-(4-bromophenyl)-1,2,4,5-tetrazine
SMILESBrc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C8H5BrN4/c9-7-3-1-6(2-4-7)8-12-10-5-11-13-8/h1-5H
InChIKeyMFLXHPDTBBNRPG-UHFFFAOYSA-N
MW237.06 g/mol
LogP1.70
Rot. Bonds1

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

3-(4-bromophenyl)-1,2,4,5-tetrazine (PubChem CID 642839) has the molecular formula C8H5BrN4 and a molecular weight of 237.06 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,2,4,5-tetrazine
PubChem CID642839
Molecular FormulaC8H5BrN4
Molecular Weight237.06 g/mol
Exact Mass235.97
IUPAC Name3-(4-bromophenyl)-1,2,4,5-tetrazine
SMILESBrc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C8H5BrN4/c9-7-3-1-6(2-4-7)8-12-10-5-11-13-8/h1-5H
InChIKeyMFLXHPDTBBNRPG-UHFFFAOYSA-N
XLogP1.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-bromophenyl)-1,2,4,5-tetrazine (CID 642839) is 3-(4-bromophenyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-bromophenyl)-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-bromophenyl)-1,2,4,5-tetrazine is Brc1ccc(-c2nncnn2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1,2,4,5-tetrazine?
The InChIKey is MFLXHPDTBBNRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4/c9-7-3-1-6(2-4-7)8-12-10-5-11-13-8/h1-5H.
What are the key properties of 3-(4-bromophenyl)-1,2,4,5-tetrazine?
3-(4-bromophenyl)-1,2,4,5-tetrazine has a molecular weight of 237.06 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 642839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).