1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide

C5H10BrN — CID 69496350

IUPAC1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide
SMILESC[N+]1=CCCC1.[Br-]
InChIInChI=1S/C5H10N.BrH/c1-6-4-2-3-5-6;/h4H,2-3,5H2,1H3;1H/q+1;/p-1
InChIKeyQOUWFGRMUGCCJG-UHFFFAOYSA-M
MW164.05 g/mol
LogP-2.50
Rot. Bonds

About 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide

1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide (PubChem CID 69496350) has the molecular formula C5H10BrN and a molecular weight of 164.05 g/mol. Its IUPAC name is 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide
PubChem CID69496350
Molecular FormulaC5H10BrN
Molecular Weight164.05 g/mol
Exact Mass163.00
IUPAC Name1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide
SMILESC[N+]1=CCCC1.[Br-]
InChIInChI=1S/C5H10N.BrH/c1-6-4-2-3-5-6;/h4H,2-3,5H2,1H3;1H/q+1;/p-1
InChIKeyQOUWFGRMUGCCJG-UHFFFAOYSA-M
XLogP-2.50
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.05
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide?
The IUPAC name of 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide (CID 69496350) is 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide.
What is the SMILES notation for 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide?
The canonical SMILES for 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide is C[N+]1=CCCC1.[Br-].
What is the InChIKey of 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide?
The InChIKey is QOUWFGRMUGCCJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10N.BrH/c1-6-4-2-3-5-6;/h4H,2-3,5H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide?
1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide has a molecular weight of 164.05 g/mol, XLogP of -2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dihydro-2H-pyrrol-1-ium bromide is sourced from PubChem (CID 69496350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).