1,3-dipropyl-1H-pyrrol-1-ium acetate

C12H21NO2 — CID 171616059

IUPAC1,3-dipropyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCC1=C[NH+](CCC)C=C1
InChIInChI=1S/C10H17N.C2H4O2/c1-3-5-10-6-8-11(9-10)7-4-2;1-2(3)4/h6,8-9H,3-5,7H2,1-2H3;1H3,(H,3,4)
InChIKeyRWOUXVOIFWLYOO-UHFFFAOYSA-N
MW211.30 g/mol
LogP0.25
Rot. Bonds4

About 1,3-dipropyl-1H-pyrrol-1-ium acetate

1,3-dipropyl-1H-pyrrol-1-ium acetate (PubChem CID 171616059) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1,3-dipropyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name1,3-dipropyl-1H-pyrrol-1-ium acetate
PubChem CID171616059
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1,3-dipropyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCC1=C[NH+](CCC)C=C1
InChIInChI=1S/C10H17N.C2H4O2/c1-3-5-10-6-8-11(9-10)7-4-2;1-2(3)4/h6,8-9H,3-5,7H2,1-2H3;1H3,(H,3,4)
InChIKeyRWOUXVOIFWLYOO-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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Related Compounds

3-ethyl-1-propyl-1H-pyrrol-1-ium acetate
CID 171616185
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
1-propyl-1H-pyrrol-1-ium acetate
CID 171615962
3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989
3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
2-butyl-1-methyl-1H-imidazol-1-ium acetate
CID 67264391
copper(1+);propanoate
CID 22149607
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
antimony(3+);propanoate;diacetate
CID 23464193
bis(cobalt(2+));propanoate;diacetate
CID 173406713
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 1,3-dipropyl-1H-pyrrol-1-ium acetate (CID 171616059) is 1,3-dipropyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 1,3-dipropyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 1,3-dipropyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCCC1=C[NH+](CCC)C=C1.
What is the InChIKey of 1,3-dipropyl-1H-pyrrol-1-ium acetate?
The InChIKey is RWOUXVOIFWLYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C2H4O2/c1-3-5-10-6-8-11(9-10)7-4-2;1-2(3)4/h6,8-9H,3-5,7H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1,3-dipropyl-1H-pyrrol-1-ium acetate?
1,3-dipropyl-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 1,3-dipropyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171616059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).