pyrrolidin-1-ium-3-one

C4H8NO+ — CID 23560164

IUPACpyrrolidin-1-ium-3-one
SMILESO=C1CC[NH2+]C1
InChIInChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2/p+1
InChIKeyQGKLPGKXAVVPOJ-UHFFFAOYSA-O
MW86.11 g/mol
LogP-1.48
Rot. Bonds

About pyrrolidin-1-ium-3-one

pyrrolidin-1-ium-3-one (PubChem CID 23560164) has the molecular formula C4H8NO+ and a molecular weight of 86.11 g/mol. Its IUPAC name is pyrrolidin-1-ium-3-one.

Molecular Properties

Compound Namepyrrolidin-1-ium-3-one
PubChem CID23560164
Molecular FormulaC4H8NO+
Molecular Weight86.11 g/mol
Exact Mass86.06
IUPAC Namepyrrolidin-1-ium-3-one
SMILESO=C1CC[NH2+]C1
InChIInChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2/p+1
InChIKeyQGKLPGKXAVVPOJ-UHFFFAOYSA-O
XLogP-1.48
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.11
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ium-3-one?
The IUPAC name of pyrrolidin-1-ium-3-one (CID 23560164) is pyrrolidin-1-ium-3-one.
What is the SMILES notation for pyrrolidin-1-ium-3-one?
The canonical SMILES for pyrrolidin-1-ium-3-one is O=C1CC[NH2+]C1.
What is the InChIKey of pyrrolidin-1-ium-3-one?
The InChIKey is QGKLPGKXAVVPOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2/p+1.
What are the key properties of pyrrolidin-1-ium-3-one?
pyrrolidin-1-ium-3-one has a molecular weight of 86.11 g/mol, XLogP of -1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium-3-one is sourced from PubChem (CID 23560164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).