5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole

C10H17BrN4 — CID 107052425

IUPAC5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole
SMILESCC1CCC(Br)C(Cc2nnn(C)n2)C1
InChIInChI=1S/C10H17BrN4/c1-7-3-4-9(11)8(5-7)6-10-12-14-15(2)13-10/h7-9H,3-6H2,1-2H3
InChIKeyCXSHSPOEWNMYSJ-UHFFFAOYSA-N
MW273.18 g/mol
LogP1.95
Rot. Bonds2

About 5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole

5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole (PubChem CID 107052425) has the molecular formula C10H17BrN4 and a molecular weight of 273.18 g/mol. Its IUPAC name is 5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole
PubChem CID107052425
Molecular FormulaC10H17BrN4
Molecular Weight273.18 g/mol
Exact Mass272.06
IUPAC Name5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole
SMILESCC1CCC(Br)C(Cc2nnn(C)n2)C1
InChIInChI=1S/C10H17BrN4/c1-7-3-4-9(11)8(5-7)6-10-12-14-15(2)13-10/h7-9H,3-6H2,1-2H3
InChIKeyCXSHSPOEWNMYSJ-UHFFFAOYSA-N
XLogP1.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 51.95
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-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole?
The IUPAC name of 5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole (CID 107052425) is 5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole?
The canonical SMILES for 5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole is CC1CCC(Br)C(Cc2nnn(C)n2)C1.
What is the InChIKey of 5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole?
The InChIKey is CXSHSPOEWNMYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4/c1-7-3-4-9(11)8(5-7)6-10-12-14-15(2)13-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole?
5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole has a molecular weight of 273.18 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-methylcyclohexyl)methyl]-2-methyltetrazole is sourced from PubChem (CID 107052425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).