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

C12H21BrN4 — CID 107052429

IUPAC5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole
SMILESCCCC1CCC(Br)C(Cc2nnn(C)n2)C1
InChIInChI=1S/C12H21BrN4/c1-3-4-9-5-6-11(13)10(7-9)8-12-14-16-17(2)15-12/h9-11H,3-8H2,1-2H3
InChIKeyHEOROBYSBLNXQW-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.73
Rot. Bonds4

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

5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole (PubChem CID 107052429) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole
PubChem CID107052429
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC Name5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole
SMILESCCCC1CCC(Br)C(Cc2nnn(C)n2)C1
InChIInChI=1S/C12H21BrN4/c1-3-4-9-5-6-11(13)10(7-9)8-12-14-16-17(2)15-12/h9-11H,3-8H2,1-2H3
InChIKeyHEOROBYSBLNXQW-UHFFFAOYSA-N
XLogP2.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.73
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-propylcyclohexyl)methyl]-2-methyltetrazole?
The IUPAC name of 5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole (CID 107052429) is 5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole?
The canonical SMILES for 5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole is CCCC1CCC(Br)C(Cc2nnn(C)n2)C1.
What is the InChIKey of 5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole?
The InChIKey is HEOROBYSBLNXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-3-4-9-5-6-11(13)10(7-9)8-12-14-16-17(2)15-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole?
5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole has a molecular weight of 301.23 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-propylcyclohexyl)methyl]-2-methyltetrazole is sourced from PubChem (CID 107052429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).