2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole

C3BrCl5N4 — CID 87664920

IUPAC2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole
SMILESClC(Cl)(Cl)C(Cl)(Cl)c1nnn(Br)n1
InChIInChI=1S/C3BrCl5N4/c4-13-11-1(10-12-13)2(5,6)3(7,8)9
InChIKeyZNNIIZXXNNDVHZ-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.83
Rot. Bonds1

About 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole

2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole (PubChem CID 87664920) has the molecular formula C3BrCl5N4 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole.

Molecular Properties

Compound Name2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole
PubChem CID87664920
Molecular FormulaC3BrCl5N4
Molecular Weight349.23 g/mol
Exact Mass345.77
IUPAC Name2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole
SMILESClC(Cl)(Cl)C(Cl)(Cl)c1nnn(Br)n1
InChIInChI=1S/C3BrCl5N4/c4-13-11-1(10-12-13)2(5,6)3(7,8)9
InChIKeyZNNIIZXXNNDVHZ-UHFFFAOYSA-N
XLogP2.83
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole?
The IUPAC name of 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole (CID 87664920) is 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole.
What is the SMILES notation for 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole?
The canonical SMILES for 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole is ClC(Cl)(Cl)C(Cl)(Cl)c1nnn(Br)n1.
What is the InChIKey of 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole?
The InChIKey is ZNNIIZXXNNDVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3BrCl5N4/c4-13-11-1(10-12-13)2(5,6)3(7,8)9.
What are the key properties of 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole?
2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole has a molecular weight of 349.23 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,1,2,2,2-pentachloroethyl)tetrazole is sourced from PubChem (CID 87664920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).