1,2-diethyl-1H-pyrrol-1-ium acetate

C10H17NO2 — CID 171615391

IUPAC1,2-diethyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCC1=CC=C[NH+]1CC
InChIInChI=1S/C8H13N.C2H4O2/c1-3-8-6-5-7-9(8)4-2;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeySLGQBQUDRYNYRX-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.53
Rot. Bonds2

About 1,2-diethyl-1H-pyrrol-1-ium acetate

1,2-diethyl-1H-pyrrol-1-ium acetate (PubChem CID 171615391) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1,2-diethyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name1,2-diethyl-1H-pyrrol-1-ium acetate
PubChem CID171615391
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1,2-diethyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCC1=CC=C[NH+]1CC
InChIInChI=1S/C8H13N.C2H4O2/c1-3-8-6-5-7-9(8)4-2;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeySLGQBQUDRYNYRX-UHFFFAOYSA-N
XLogP-0.53
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 1,2-diethyl-1H-pyrrol-1-ium acetate (CID 171615391) is 1,2-diethyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 1,2-diethyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 1,2-diethyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCC1=CC=C[NH+]1CC.
What is the InChIKey of 1,2-diethyl-1H-pyrrol-1-ium acetate?
The InChIKey is SLGQBQUDRYNYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C2H4O2/c1-3-8-6-5-7-9(8)4-2;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1,2-diethyl-1H-pyrrol-1-ium acetate?
1,2-diethyl-1H-pyrrol-1-ium acetate has a molecular weight of 183.25 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).