5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole

C10H17BrN4 — CID 165491441

IUPAC5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole
SMILESCn1nnc(C2CC(Br)CCC2(C)C)n1
InChIInChI=1S/C10H17BrN4/c1-10(2)5-4-7(11)6-8(10)9-12-14-15(3)13-9/h7-8H,4-6H2,1-3H3
InChIKeyAHPCQCBKXQMPCE-UHFFFAOYSA-N
MW273.18 g/mol
LogP2.27
Rot. Bonds1

About 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole

5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole (PubChem CID 165491441) has the molecular formula C10H17BrN4 and a molecular weight of 273.18 g/mol. Its IUPAC name is 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole.

Molecular Properties

Compound Name5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole
PubChem CID165491441
Molecular FormulaC10H17BrN4
Molecular Weight273.18 g/mol
Exact Mass272.06
IUPAC Name5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole
SMILESCn1nnc(C2CC(Br)CCC2(C)C)n1
InChIInChI=1S/C10H17BrN4/c1-10(2)5-4-7(11)6-8(10)9-12-14-15(3)13-9/h7-8H,4-6H2,1-3H3
InChIKeyAHPCQCBKXQMPCE-UHFFFAOYSA-N
XLogP2.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 52.27
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 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole?
The IUPAC name of 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole (CID 165491441) is 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole.
What is the SMILES notation for 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole?
The canonical SMILES for 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole is Cn1nnc(C2CC(Br)CCC2(C)C)n1.
What is the InChIKey of 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole?
The InChIKey is AHPCQCBKXQMPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4/c1-10(2)5-4-7(11)6-8(10)9-12-14-15(3)13-9/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole?
5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole has a molecular weight of 273.18 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,2-dimethylcyclohexyl)-2-methyltetrazole is sourced from PubChem (CID 165491441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).