3-ethyl-1-propyl-1H-pyrrol-1-ium acetate

C11H19NO2 — CID 171616185

IUPAC3-ethyl-1-propyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCC[NH+]1C=CC(CC)=C1
InChIInChI=1S/C9H15N.C2H4O2/c1-3-6-10-7-5-9(4-2)8-10;1-2(3)4/h5,7-8H,3-4,6H2,1-2H3;1H3,(H,3,4)
InChIKeyXBRRRRSHCYDSMQ-UHFFFAOYSA-N
MW197.28 g/mol
LogP-0.14
Rot. Bonds3

About 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate

3-ethyl-1-propyl-1H-pyrrol-1-ium acetate (PubChem CID 171616185) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name3-ethyl-1-propyl-1H-pyrrol-1-ium acetate
PubChem CID171616185
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-ethyl-1-propyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCC[NH+]1C=CC(CC)=C1
InChIInChI=1S/C9H15N.C2H4O2/c1-3-6-10-7-5-9(4-2)8-10;1-2(3)4/h5,7-8H,3-4,6H2,1-2H3;1H3,(H,3,4)
InChIKeyXBRRRRSHCYDSMQ-UHFFFAOYSA-N
XLogP-0.14
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dipropyl-1H-pyrrol-1-ium acetate
CID 171616059
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
1-propyl-1H-pyrrol-1-ium acetate
CID 171615962
1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
CID 171616171
3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989
3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
3-ethyl-1-methyl-1H-pyrrol-1-ium fluoride
CID 171616027
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
dialuminum;ethanolate;triacetate
CID 173401507
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
antimony(3+);propanoate;diacetate
CID 23464193
bis(cobalt(2+));propanoate;diacetate
CID 173406713

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate (CID 171616185) is 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCC[NH+]1C=CC(CC)=C1.
What is the InChIKey of 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate?
The InChIKey is XBRRRRSHCYDSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.C2H4O2/c1-3-6-10-7-5-9(4-2)8-10;1-2(3)4/h5,7-8H,3-4,6H2,1-2H3;1H3,(H,3,4).
What are the key properties of 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate?
3-ethyl-1-propyl-1H-pyrrol-1-ium acetate has a molecular weight of 197.28 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171616185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).