1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole

C10H10BrClN4 — CID 103084623

IUPAC1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole
SMILESCc1cccc(-n2nnnc2C(C)Cl)c1Br
InChIInChI=1S/C10H10BrClN4/c1-6-4-3-5-8(9(6)11)16-10(7(2)12)13-14-15-16/h3-5,7H,1-2H3
InChIKeyZDLFEYMZFSNZFX-UHFFFAOYSA-N
MW301.58 g/mol
LogP3.03
Rot. Bonds2

About 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole

1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole (PubChem CID 103084623) has the molecular formula C10H10BrClN4 and a molecular weight of 301.58 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole
PubChem CID103084623
Molecular FormulaC10H10BrClN4
Molecular Weight301.58 g/mol
Exact Mass299.98
IUPAC Name1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole
SMILESCc1cccc(-n2nnnc2C(C)Cl)c1Br
InChIInChI=1S/C10H10BrClN4/c1-6-4-3-5-8(9(6)11)16-10(7(2)12)13-14-15-16/h3-5,7H,1-2H3
InChIKeyZDLFEYMZFSNZFX-UHFFFAOYSA-N
XLogP3.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.58
LogP ≤ 53.03
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 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole (CID 103084623) is 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole is Cc1cccc(-n2nnnc2C(C)Cl)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole?
The InChIKey is ZDLFEYMZFSNZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN4/c1-6-4-3-5-8(9(6)11)16-10(7(2)12)13-14-15-16/h3-5,7H,1-2H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole?
1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole has a molecular weight of 301.58 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-5-(1-chloroethyl)tetrazole is sourced from PubChem (CID 103084623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).