ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate

C8H5Br6N3O2 — CID 22892764

IUPACethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate
SMILESCCOC(=O)c1nc(C(Br)(Br)Br)nc(C(Br)(Br)Br)n1
InChIInChI=1S/C8H5Br6N3O2/c1-2-19-4(18)3-15-5(7(9,10)11)17-6(16-3)8(12,13)14/h2H2,1H3
InChIKeyHOZSOEIJYNPQHK-UHFFFAOYSA-N
MW654.57 g/mol
LogP4.64
Rot. Bonds2

About ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate

ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate (PubChem CID 22892764) has the molecular formula C8H5Br6N3O2 and a molecular weight of 654.57 g/mol. Its IUPAC name is ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate
PubChem CID22892764
Molecular FormulaC8H5Br6N3O2
Molecular Weight654.57 g/mol
Exact Mass648.55
IUPAC Nameethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate
SMILESCCOC(=O)c1nc(C(Br)(Br)Br)nc(C(Br)(Br)Br)n1
InChIInChI=1S/C8H5Br6N3O2/c1-2-19-4(18)3-15-5(7(9,10)11)17-6(16-3)8(12,13)14/h2H2,1H3
InChIKeyHOZSOEIJYNPQHK-UHFFFAOYSA-N
XLogP4.64
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate?
The IUPAC name of ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate (CID 22892764) is ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate.
What is the SMILES notation for ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate?
The canonical SMILES for ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate is CCOC(=O)c1nc(C(Br)(Br)Br)nc(C(Br)(Br)Br)n1.
What is the InChIKey of ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate?
The InChIKey is HOZSOEIJYNPQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br6N3O2/c1-2-19-4(18)3-15-5(7(9,10)11)17-6(16-3)8(12,13)14/h2H2,1H3.
What are the key properties of ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate?
ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate has a molecular weight of 654.57 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-bis(tribromomethyl)-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 22892764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).