1-propyl-1H-pyrrol-1-ium acetate

C9H15NO2 — CID 171615962

IUPAC1-propyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCC[NH+]1C=CC=C1
InChIInChI=1S/C7H11N.C2H4O2/c1-2-5-8-6-3-4-7-8;1-2(3)4/h3-4,6-7H,2,5H2,1H3;1H3,(H,3,4)
InChIKeyLGVJLMTZQHQWJL-UHFFFAOYSA-N
MW169.22 g/mol
LogP-0.92
Rot. Bonds2

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

1-propyl-1H-pyrrol-1-ium acetate (PubChem CID 171615962) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-propyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name1-propyl-1H-pyrrol-1-ium acetate
PubChem CID171615962
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-propyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCC[NH+]1C=CC=C1
InChIInChI=1S/C7H11N.C2H4O2/c1-2-5-8-6-3-4-7-8;1-2(3)4/h3-4,6-7H,2,5H2,1H3;1H3,(H,3,4)
InChIKeyLGVJLMTZQHQWJL-UHFFFAOYSA-N
XLogP-0.92
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

3-ethyl-1-propyl-1H-pyrrol-1-ium acetate
CID 171616185
1,3-dipropyl-1H-pyrrol-1-ium acetate
CID 171616059
ethane-1,2-diamine;nickel(2+);acetate
CID 23344047
1-hexadecyl-1H-pyrrol-1-ium chloride
CID 141483333
antimony(3+);propanoate;diacetate
CID 23464193
bis(cobalt(2+));propanoate;diacetate
CID 173406713
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
CID 173451444
CID 173451444
manganese(2+);acetate;hydroxide
CID 56943305
bis(zirconium(4+));acetate;hydroxide
CID 172795489
zinc;hexane;diacetate
CID 174575867
3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989

Frequently Asked Questions

What is the IUPAC name of 1-propyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 1-propyl-1H-pyrrol-1-ium acetate (CID 171615962) is 1-propyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 1-propyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 1-propyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCC[NH+]1C=CC=C1.
What is the InChIKey of 1-propyl-1H-pyrrol-1-ium acetate?
The InChIKey is LGVJLMTZQHQWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.C2H4O2/c1-2-5-8-6-3-4-7-8;1-2(3)4/h3-4,6-7H,2,5H2,1H3;1H3,(H,3,4).
What are the key properties of 1-propyl-1H-pyrrol-1-ium acetate?
1-propyl-1H-pyrrol-1-ium acetate has a molecular weight of 169.22 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).