2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride

C7H14ClNO — CID 89439025

IUPAC2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride
SMILESCC1=CCC[NH+]1CCO.[Cl-]
InChIInChI=1S/C7H13NO.ClH/c1-7-3-2-4-8(7)5-6-9;/h3,9H,2,4-6H2,1H3;1H
InChIKeyIGMLHRBLJKKHHP-UHFFFAOYSA-N
MW163.65 g/mol
LogP-3.82
Rot. Bonds2

About 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride

2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride (PubChem CID 89439025) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride.

Molecular Properties

Compound Name2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride
PubChem CID89439025
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Name2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride
SMILESCC1=CCC[NH+]1CCO.[Cl-]
InChIInChI=1S/C7H13NO.ClH/c1-7-3-2-4-8(7)5-6-9;/h3,9H,2,4-6H2,1H3;1H
InChIKeyIGMLHRBLJKKHHP-UHFFFAOYSA-N
XLogP-3.82
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 5-3.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride?
The IUPAC name of 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride (CID 89439025) is 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride.
What is the SMILES notation for 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride?
The canonical SMILES for 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride is CC1=CCC[NH+]1CCO.[Cl-].
What is the InChIKey of 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride?
The InChIKey is IGMLHRBLJKKHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.ClH/c1-7-3-2-4-8(7)5-6-9;/h3,9H,2,4-6H2,1H3;1H.
What are the key properties of 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride?
2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride has a molecular weight of 163.65 g/mol, XLogP of -3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol chloride is sourced from PubChem (CID 89439025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).