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

C11H19BrN4 — CID 107052427

IUPAC5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole
SMILESCCC1CCC(Br)C(Cc2nnn(C)n2)C1
InChIInChI=1S/C11H19BrN4/c1-3-8-4-5-10(12)9(6-8)7-11-13-15-16(2)14-11/h8-10H,3-7H2,1-2H3
InChIKeyZDZXTTIJMWOJNW-UHFFFAOYSA-N
MW287.21 g/mol
LogP2.34
Rot. Bonds3

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

5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole (PubChem CID 107052427) has the molecular formula C11H19BrN4 and a molecular weight of 287.21 g/mol. Its IUPAC name is 5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole
PubChem CID107052427
Molecular FormulaC11H19BrN4
Molecular Weight287.21 g/mol
Exact Mass286.08
IUPAC Name5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole
SMILESCCC1CCC(Br)C(Cc2nnn(C)n2)C1
InChIInChI=1S/C11H19BrN4/c1-3-8-4-5-10(12)9(6-8)7-11-13-15-16(2)14-11/h8-10H,3-7H2,1-2H3
InChIKeyZDZXTTIJMWOJNW-UHFFFAOYSA-N
XLogP2.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 52.34
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-ethylcyclohexyl)methyl]-2-methyltetrazole?
The IUPAC name of 5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole (CID 107052427) is 5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole?
The canonical SMILES for 5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole is CCC1CCC(Br)C(Cc2nnn(C)n2)C1.
What is the InChIKey of 5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole?
The InChIKey is ZDZXTTIJMWOJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4/c1-3-8-4-5-10(12)9(6-8)7-11-13-15-16(2)14-11/h8-10H,3-7H2,1-2H3.
What are the key properties of 5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole?
5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole has a molecular weight of 287.21 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyltetrazole is sourced from PubChem (CID 107052427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).