2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole

C9H14BrN3 — CID 130972067

IUPAC2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole
SMILESCn1ccnc1C1CNCC1CBr
InChIInChI=1S/C9H14BrN3/c1-13-3-2-12-9(13)8-6-11-5-7(8)4-10/h2-3,7-8,11H,4-6H2,1H3
InChIKeyIJJXTOJUMZTCSW-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.12
Rot. Bonds2

About 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole

2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole (PubChem CID 130972067) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole.

Molecular Properties

Compound Name2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole
PubChem CID130972067
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole
SMILESCn1ccnc1C1CNCC1CBr
InChIInChI=1S/C9H14BrN3/c1-13-3-2-12-9(13)8-6-11-5-7(8)4-10/h2-3,7-8,11H,4-6H2,1H3
InChIKeyIJJXTOJUMZTCSW-UHFFFAOYSA-N
XLogP1.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-ethylcyclohexyl)-1-methylimidazole
CID 165498137
(2S)-2-(1-methylimidazol-2-yl)piperazine
CID 98010147
2-(2-bicyclo[2.2.1]hept-5-enyl)-1-methylimidazole
CID 91704253
(2R,3R,5S,6S)-2,3,5,6-tetrakis(1-methylimidazol-2-yl)piperazine
CID 132558437
N,1-dimethyl-4-(1-methylimidazol-2-yl)pyrrolidin-3-amine
CID 130909427
trans-(1R,2S)-2-(1-methylimidazol-2-yl)cyclohexan-1-ol
CID 7140327
2-cyclopentyl-1-methylimidazole
CID 83382106
3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine
CID 131124384
N-[[2-(1-methylimidazol-2-yl)cycloheptyl]methyl]propan-2-amine
CID 81025904
2-methyl-N-[[2-(1-methylimidazol-2-yl)cyclohexyl]methyl]propan-2-amine
CID 81024634
4,4-dimethyl-2-(1-methylimidazol-2-yl)cyclohexan-1-amine
CID 81014981
1-[2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 120869854

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole?
The IUPAC name of 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole (CID 130972067) is 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole.
What is the SMILES notation for 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole?
The canonical SMILES for 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole is Cn1ccnc1C1CNCC1CBr.
What is the InChIKey of 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole?
The InChIKey is IJJXTOJUMZTCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c1-13-3-2-12-9(13)8-6-11-5-7(8)4-10/h2-3,7-8,11H,4-6H2,1H3.
What are the key properties of 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole?
2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole has a molecular weight of 244.14 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)pyrrolidin-3-yl]-1-methylimidazole is sourced from PubChem (CID 130972067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).