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

C12H21NO2 — CID 171615327

IUPAC1-butyl-2-ethyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCC[NH+]1C=CC=C1CC
InChIInChI=1S/C10H17N.C2H4O2/c1-3-5-8-11-9-6-7-10(11)4-2;1-2(3)4/h6-7,9H,3-5,8H2,1-2H3;1H3,(H,3,4)
InChIKeyQKPQBBQHFKXPDW-UHFFFAOYSA-N
MW211.30 g/mol
LogP0.25
Rot. Bonds4

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

1-butyl-2-ethyl-1H-pyrrol-1-ium acetate (PubChem CID 171615327) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-butyl-2-ethyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name1-butyl-2-ethyl-1H-pyrrol-1-ium acetate
PubChem CID171615327
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-butyl-2-ethyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCC[NH+]1C=CC=C1CC
InChIInChI=1S/C10H17N.C2H4O2/c1-3-5-8-11-9-6-7-10(11)4-2;1-2(3)4/h6-7,9H,3-5,8H2,1-2H3;1H3,(H,3,4)
InChIKeyQKPQBBQHFKXPDW-UHFFFAOYSA-N
XLogP0.25
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 1-butyl-2-ethyl-1H-pyrrol-1-ium acetate (CID 171615327) is 1-butyl-2-ethyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 1-butyl-2-ethyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 1-butyl-2-ethyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCCC[NH+]1C=CC=C1CC.
What is the InChIKey of 1-butyl-2-ethyl-1H-pyrrol-1-ium acetate?
The InChIKey is QKPQBBQHFKXPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C2H4O2/c1-3-5-8-11-9-6-7-10(11)4-2;1-2(3)4/h6-7,9H,3-5,8H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-butyl-2-ethyl-1H-pyrrol-1-ium acetate?
1-butyl-2-ethyl-1H-pyrrol-1-ium acetate has a molecular weight of 211.30 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).