1-(2-bromo-4-methylphenyl)tetrazole

C8H7BrN4 — CID 825627

IUPAC1-(2-bromo-4-methylphenyl)tetrazole
SMILESCc1ccc(-n2cnnn2)c(Br)c1
InChIInChI=1S/C8H7BrN4/c1-6-2-3-8(7(9)4-6)13-5-10-11-12-13/h2-5H,1H3
InChIKeyIJJKMRHRDNBCOE-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.73
Rot. Bonds1

About 1-(2-bromo-4-methylphenyl)tetrazole

1-(2-bromo-4-methylphenyl)tetrazole (PubChem CID 825627) has the molecular formula C8H7BrN4 and a molecular weight of 239.08 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)tetrazole.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)tetrazole
PubChem CID825627
Molecular FormulaC8H7BrN4
Molecular Weight239.08 g/mol
Exact Mass237.99
IUPAC Name1-(2-bromo-4-methylphenyl)tetrazole
SMILESCc1ccc(-n2cnnn2)c(Br)c1
InChIInChI=1S/C8H7BrN4/c1-6-2-3-8(7(9)4-6)13-5-10-11-12-13/h2-5H,1H3
InChIKeyIJJKMRHRDNBCOE-UHFFFAOYSA-N
XLogP1.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)tetrazole?
The IUPAC name of 1-(2-bromo-4-methylphenyl)tetrazole (CID 825627) is 1-(2-bromo-4-methylphenyl)tetrazole.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)tetrazole?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)tetrazole is Cc1ccc(-n2cnnn2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)tetrazole?
The InChIKey is IJJKMRHRDNBCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4/c1-6-2-3-8(7(9)4-6)13-5-10-11-12-13/h2-5H,1H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)tetrazole?
1-(2-bromo-4-methylphenyl)tetrazole has a molecular weight of 239.08 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)tetrazole is sourced from PubChem (CID 825627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).