2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide

C7H12BrNO — CID 89439162

IUPAC2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide
SMILESC[N+]1(CCO)C=CC=C1.[Br-]
InChIInChI=1S/C7H12NO.BrH/c1-8(6-7-9)4-2-3-5-8;/h2-5,9H,6-7H2,1H3;1H/q+1;/p-1
InChIKeyLWLHPZAYPBEMLG-UHFFFAOYSA-M
MW206.08 g/mol
LogP-2.53
Rot. Bonds2

About 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide

2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide (PubChem CID 89439162) has the molecular formula C7H12BrNO and a molecular weight of 206.08 g/mol. Its IUPAC name is 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide.

Molecular Properties

Compound Name2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide
PubChem CID89439162
Molecular FormulaC7H12BrNO
Molecular Weight206.08 g/mol
Exact Mass205.01
IUPAC Name2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide
SMILESC[N+]1(CCO)C=CC=C1.[Br-]
InChIInChI=1S/C7H12NO.BrH/c1-8(6-7-9)4-2-3-5-8;/h2-5,9H,6-7H2,1H3;1H/q+1;/p-1
InChIKeyLWLHPZAYPBEMLG-UHFFFAOYSA-M
XLogP-2.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide?
The IUPAC name of 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide (CID 89439162) is 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide.
What is the SMILES notation for 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide?
The canonical SMILES for 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide is C[N+]1(CCO)C=CC=C1.[Br-].
What is the InChIKey of 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide?
The InChIKey is LWLHPZAYPBEMLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12NO.BrH/c1-8(6-7-9)4-2-3-5-8;/h2-5,9H,6-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide?
2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide has a molecular weight of 206.08 g/mol, XLogP of -2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-1-ium-1-yl)ethanol bromide is sourced from PubChem (CID 89439162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).