5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole

C13H23BrN4 — CID 107052431

IUPAC5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole
SMILESCn1nnc(CC2CC(C(C)(C)C)CCC2Br)n1
InChIInChI=1S/C13H23BrN4/c1-13(2,3)10-5-6-11(14)9(7-10)8-12-15-17-18(4)16-12/h9-11H,5-8H2,1-4H3
InChIKeyYUQDSPNHWZZUIL-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.98
Rot. Bonds2

About 5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole

5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole (PubChem CID 107052431) has the molecular formula C13H23BrN4 and a molecular weight of 315.26 g/mol. Its IUPAC name is 5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole
PubChem CID107052431
Molecular FormulaC13H23BrN4
Molecular Weight315.26 g/mol
Exact Mass314.11
IUPAC Name5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole
SMILESCn1nnc(CC2CC(C(C)(C)C)CCC2Br)n1
InChIInChI=1S/C13H23BrN4/c1-13(2,3)10-5-6-11(14)9(7-10)8-12-15-17-18(4)16-12/h9-11H,5-8H2,1-4H3
InChIKeyYUQDSPNHWZZUIL-UHFFFAOYSA-N
XLogP2.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.98
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-tert-butylcyclohexyl)methyl]-2-methyltetrazole?
The IUPAC name of 5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole (CID 107052431) is 5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole?
The canonical SMILES for 5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole is Cn1nnc(CC2CC(C(C)(C)C)CCC2Br)n1.
What is the InChIKey of 5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole?
The InChIKey is YUQDSPNHWZZUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4/c1-13(2,3)10-5-6-11(14)9(7-10)8-12-15-17-18(4)16-12/h9-11H,5-8H2,1-4H3.
What are the key properties of 5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole?
5-[(2-bromo-5-tert-butylcyclohexyl)methyl]-2-methyltetrazole has a molecular weight of 315.26 g/mol, XLogP of 2.98, 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-tert-butylcyclohexyl)methyl]-2-methyltetrazole is sourced from PubChem (CID 107052431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).