5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole

C8H14BrN5 — CID 114800772

IUPAC5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole
SMILESCn1nnnc1N1CCC(CCBr)C1
InChIInChI=1S/C8H14BrN5/c1-13-8(10-11-12-13)14-5-3-7(6-14)2-4-9/h7H,2-6H2,1H3
InChIKeyBSIOHRSHRBRGJM-UHFFFAOYSA-N
MW260.14 g/mol
LogP0.82
Rot. Bonds3

About 5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole

5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole (PubChem CID 114800772) has the molecular formula C8H14BrN5 and a molecular weight of 260.14 g/mol. Its IUPAC name is 5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole
PubChem CID114800772
Molecular FormulaC8H14BrN5
Molecular Weight260.14 g/mol
Exact Mass259.04
IUPAC Name5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole
SMILESCn1nnnc1N1CCC(CCBr)C1
InChIInChI=1S/C8H14BrN5/c1-13-8(10-11-12-13)14-5-3-7(6-14)2-4-9/h7H,2-6H2,1H3
InChIKeyBSIOHRSHRBRGJM-UHFFFAOYSA-N
XLogP0.82
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole?
The IUPAC name of 5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole (CID 114800772) is 5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole.
What is the SMILES notation for 5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole?
The canonical SMILES for 5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole is Cn1nnnc1N1CCC(CCBr)C1.
What is the InChIKey of 5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole?
The InChIKey is BSIOHRSHRBRGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN5/c1-13-8(10-11-12-13)14-5-3-7(6-14)2-4-9/h7H,2-6H2,1H3.
What are the key properties of 5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole?
5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole has a molecular weight of 260.14 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1-methyltetrazole is sourced from PubChem (CID 114800772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).