5-(3-bromo-5-methylhexyl)-2-methyltetrazole

C9H17BrN4 — CID 107052456

IUPAC5-(3-bromo-5-methylhexyl)-2-methyltetrazole
SMILESCC(C)CC(Br)CCc1nnn(C)n1
InChIInChI=1S/C9H17BrN4/c1-7(2)6-8(10)4-5-9-11-13-14(3)12-9/h7-8H,4-6H2,1-3H3
InChIKeyJVUXFGRKNQEQSO-UHFFFAOYSA-N
MW261.17 g/mol
LogP1.95
Rot. Bonds5

About 5-(3-bromo-5-methylhexyl)-2-methyltetrazole

5-(3-bromo-5-methylhexyl)-2-methyltetrazole (PubChem CID 107052456) has the molecular formula C9H17BrN4 and a molecular weight of 261.17 g/mol. Its IUPAC name is 5-(3-bromo-5-methylhexyl)-2-methyltetrazole.

Molecular Properties

Compound Name5-(3-bromo-5-methylhexyl)-2-methyltetrazole
PubChem CID107052456
Molecular FormulaC9H17BrN4
Molecular Weight261.17 g/mol
Exact Mass260.06
IUPAC Name5-(3-bromo-5-methylhexyl)-2-methyltetrazole
SMILESCC(C)CC(Br)CCc1nnn(C)n1
InChIInChI=1S/C9H17BrN4/c1-7(2)6-8(10)4-5-9-11-13-14(3)12-9/h7-8H,4-6H2,1-3H3
InChIKeyJVUXFGRKNQEQSO-UHFFFAOYSA-N
XLogP1.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
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-(3-bromo-5-methylhexyl)-2-methyltetrazole?
The IUPAC name of 5-(3-bromo-5-methylhexyl)-2-methyltetrazole (CID 107052456) is 5-(3-bromo-5-methylhexyl)-2-methyltetrazole.
What is the SMILES notation for 5-(3-bromo-5-methylhexyl)-2-methyltetrazole?
The canonical SMILES for 5-(3-bromo-5-methylhexyl)-2-methyltetrazole is CC(C)CC(Br)CCc1nnn(C)n1.
What is the InChIKey of 5-(3-bromo-5-methylhexyl)-2-methyltetrazole?
The InChIKey is JVUXFGRKNQEQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN4/c1-7(2)6-8(10)4-5-9-11-13-14(3)12-9/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(3-bromo-5-methylhexyl)-2-methyltetrazole?
5-(3-bromo-5-methylhexyl)-2-methyltetrazole has a molecular weight of 261.17 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-methylhexyl)-2-methyltetrazole is sourced from PubChem (CID 107052456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).