2-ethyl-1-methyl-1H-pyrrol-1-ium acetate

C9H15NO2 — CID 171615591

IUPAC2-ethyl-1-methyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCC1=CC=C[NH+]1C
InChIInChI=1S/C7H11N.C2H4O2/c1-3-7-5-4-6-8(7)2;1-2(3)4/h4-6H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyRVRLFNDQYBHRCT-UHFFFAOYSA-N
MW169.22 g/mol
LogP-0.92
Rot. Bonds1

About 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate

2-ethyl-1-methyl-1H-pyrrol-1-ium acetate (PubChem CID 171615591) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name2-ethyl-1-methyl-1H-pyrrol-1-ium acetate
PubChem CID171615591
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-ethyl-1-methyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCC1=CC=C[NH+]1C
InChIInChI=1S/C7H11N.C2H4O2/c1-3-7-5-4-6-8(7)2;1-2(3)4/h4-6H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyRVRLFNDQYBHRCT-UHFFFAOYSA-N
XLogP-0.92
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate (CID 171615591) is 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCC1=CC=C[NH+]1C.
What is the InChIKey of 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate?
The InChIKey is RVRLFNDQYBHRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.C2H4O2/c1-3-7-5-4-6-8(7)2;1-2(3)4/h4-6H,3H2,1-2H3;1H3,(H,3,4).
What are the key properties of 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate?
2-ethyl-1-methyl-1H-pyrrol-1-ium acetate has a molecular weight of 169.22 g/mol, XLogP of -0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).