5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole

C9H15BrN4 — CID 107055090

IUPAC5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole
SMILESCn1nnc(CC2CCCC(Br)C2)n1
InChIInChI=1S/C9H15BrN4/c1-14-12-9(11-13-14)6-7-3-2-4-8(10)5-7/h7-8H,2-6H2,1H3
InChIKeyNSSUSWQTLPNNDA-UHFFFAOYSA-N
MW259.15 g/mol
LogP1.71
Rot. Bonds2

About 5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole

5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole (PubChem CID 107055090) has the molecular formula C9H15BrN4 and a molecular weight of 259.15 g/mol. Its IUPAC name is 5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole
PubChem CID107055090
Molecular FormulaC9H15BrN4
Molecular Weight259.15 g/mol
Exact Mass258.05
IUPAC Name5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole
SMILESCn1nnc(CC2CCCC(Br)C2)n1
InChIInChI=1S/C9H15BrN4/c1-14-12-9(11-13-14)6-7-3-2-4-8(10)5-7/h7-8H,2-6H2,1H3
InChIKeyNSSUSWQTLPNNDA-UHFFFAOYSA-N
XLogP1.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.71
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-bromocyclohexyl)methyl]-2-methyltetrazole?
The IUPAC name of 5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole (CID 107055090) is 5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole?
The canonical SMILES for 5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole is Cn1nnc(CC2CCCC(Br)C2)n1.
What is the InChIKey of 5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole?
The InChIKey is NSSUSWQTLPNNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4/c1-14-12-9(11-13-14)6-7-3-2-4-8(10)5-7/h7-8H,2-6H2,1H3.
What are the key properties of 5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole?
5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole has a molecular weight of 259.15 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromocyclohexyl)methyl]-2-methyltetrazole is sourced from PubChem (CID 107055090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).