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

C7H14NO+ — CID 23391459

IUPAC2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol
SMILESCC1=CCC[NH+]1CCO
InChIInChI=1S/C7H13NO/c1-7-3-2-4-8(7)5-6-9/h3,9H,2,4-6H2,1H3/p+1
InChIKeyVVGHKXRMWYWNOB-UHFFFAOYSA-O
MW128.19 g/mol
LogP-0.83
Rot. Bonds2

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

2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol (PubChem CID 23391459) has the molecular formula C7H14NO+ and a molecular weight of 128.19 g/mol. Its IUPAC name is 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol
PubChem CID23391459
Molecular FormulaC7H14NO+
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Name2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol
SMILESCC1=CCC[NH+]1CCO
InChIInChI=1S/C7H13NO/c1-7-3-2-4-8(7)5-6-9/h3,9H,2,4-6H2,1H3/p+1
InChIKeyVVGHKXRMWYWNOB-UHFFFAOYSA-O
XLogP-0.83
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 5-0.83
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?
The IUPAC name of 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol (CID 23391459) is 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol is CC1=CCC[NH+]1CCO.
What is the InChIKey of 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol?
The InChIKey is VVGHKXRMWYWNOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13NO/c1-7-3-2-4-8(7)5-6-9/h3,9H,2,4-6H2,1H3/p+1.
What are the key properties of 2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol?
2-(5-methyl-2,3-dihydro-1H-pyrrol-1-ium-1-yl)ethanol has a molecular weight of 128.19 g/mol, XLogP of -0.83, 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 is sourced from PubChem (CID 23391459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).