3-methylpyrrolidin-1-ium-2-one

C5H10NO+ — CID 146979991

IUPAC3-methylpyrrolidin-1-ium-2-one
SMILESCC1CC[NH2+]C1=O
InChIInChI=1S/C5H9NO/c1-4-2-3-6-5(4)7/h4H,2-3H2,1H3,(H,6,7)/p+1
InChIKeyAOCWQPKHSMJWPL-UHFFFAOYSA-O
MW100.14 g/mol
LogP-0.88
Rot. Bonds

About 3-methylpyrrolidin-1-ium-2-one

3-methylpyrrolidin-1-ium-2-one (PubChem CID 146979991) has the molecular formula C5H10NO+ and a molecular weight of 100.14 g/mol. Its IUPAC name is 3-methylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name3-methylpyrrolidin-1-ium-2-one
PubChem CID146979991
Molecular FormulaC5H10NO+
Molecular Weight100.14 g/mol
Exact Mass100.08
IUPAC Name3-methylpyrrolidin-1-ium-2-one
SMILESCC1CC[NH2+]C1=O
InChIInChI=1S/C5H9NO/c1-4-2-3-6-5(4)7/h4H,2-3H2,1H3,(H,6,7)/p+1
InChIKeyAOCWQPKHSMJWPL-UHFFFAOYSA-O
XLogP-0.88
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.14
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylpyrrolidin-1-ium-2-one?
The IUPAC name of 3-methylpyrrolidin-1-ium-2-one (CID 146979991) is 3-methylpyrrolidin-1-ium-2-one.
What is the SMILES notation for 3-methylpyrrolidin-1-ium-2-one?
The canonical SMILES for 3-methylpyrrolidin-1-ium-2-one is CC1CC[NH2+]C1=O.
What is the InChIKey of 3-methylpyrrolidin-1-ium-2-one?
The InChIKey is AOCWQPKHSMJWPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9NO/c1-4-2-3-6-5(4)7/h4H,2-3H2,1H3,(H,6,7)/p+1.
What are the key properties of 3-methylpyrrolidin-1-ium-2-one?
3-methylpyrrolidin-1-ium-2-one has a molecular weight of 100.14 g/mol, XLogP of -0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 146979991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).