5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole

C10H19BrN4 — CID 107055112

IUPAC5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole
SMILESCn1nnc(CCCC(Br)C(C)(C)C)n1
InChIInChI=1S/C10H19BrN4/c1-10(2,3)8(11)6-5-7-9-12-14-15(4)13-9/h8H,5-7H2,1-4H3
InChIKeyNMBOTOBSJYZJGY-UHFFFAOYSA-N
MW275.19 g/mol
LogP2.34
Rot. Bonds4

About 5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole

5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole (PubChem CID 107055112) has the molecular formula C10H19BrN4 and a molecular weight of 275.19 g/mol. Its IUPAC name is 5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole.

Molecular Properties

Compound Name5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole
PubChem CID107055112
Molecular FormulaC10H19BrN4
Molecular Weight275.19 g/mol
Exact Mass274.08
IUPAC Name5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole
SMILESCn1nnc(CCCC(Br)C(C)(C)C)n1
InChIInChI=1S/C10H19BrN4/c1-10(2,3)8(11)6-5-7-9-12-14-15(4)13-9/h8H,5-7H2,1-4H3
InChIKeyNMBOTOBSJYZJGY-UHFFFAOYSA-N
XLogP2.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
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-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole?
The IUPAC name of 5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole (CID 107055112) is 5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole.
What is the SMILES notation for 5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole?
The canonical SMILES for 5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole is Cn1nnc(CCCC(Br)C(C)(C)C)n1.
What is the InChIKey of 5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole?
The InChIKey is NMBOTOBSJYZJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN4/c1-10(2,3)8(11)6-5-7-9-12-14-15(4)13-9/h8H,5-7H2,1-4H3.
What are the key properties of 5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole?
5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole has a molecular weight of 275.19 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-5,5-dimethylhexyl)-2-methyltetrazole is sourced from PubChem (CID 107055112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).