5-methylpyrrolidin-2-one;hydrate

C5H11NO2 — CID 142802417

IUPAC5-methylpyrrolidin-2-one;hydrate
SMILESCC1CCC(=O)N1.O
InChIInChI=1S/C5H9NO.H2O/c1-4-2-3-5(7)6-4;/h4H,2-3H2,1H3,(H,6,7);1H2
InChIKeyNXNCAMGPVIPWKR-UHFFFAOYSA-N
MW117.15 g/mol
LogP-0.54
Rot. Bonds

About 5-methylpyrrolidin-2-one;hydrate

5-methylpyrrolidin-2-one;hydrate (PubChem CID 142802417) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 5-methylpyrrolidin-2-one;hydrate.

Molecular Properties

Compound Name5-methylpyrrolidin-2-one;hydrate
PubChem CID142802417
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name5-methylpyrrolidin-2-one;hydrate
SMILESCC1CCC(=O)N1.O
InChIInChI=1S/C5H9NO.H2O/c1-4-2-3-5(7)6-4;/h4H,2-3H2,1H3,(H,6,7);1H2
InChIKeyNXNCAMGPVIPWKR-UHFFFAOYSA-N
XLogP-0.54
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methylpyrrolidin-2-one;hydrate?
The IUPAC name of 5-methylpyrrolidin-2-one;hydrate (CID 142802417) is 5-methylpyrrolidin-2-one;hydrate.
What is the SMILES notation for 5-methylpyrrolidin-2-one;hydrate?
The canonical SMILES for 5-methylpyrrolidin-2-one;hydrate is CC1CCC(=O)N1.O.
What is the InChIKey of 5-methylpyrrolidin-2-one;hydrate?
The InChIKey is NXNCAMGPVIPWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.H2O/c1-4-2-3-5(7)6-4;/h4H,2-3H2,1H3,(H,6,7);1H2.
What are the key properties of 5-methylpyrrolidin-2-one;hydrate?
5-methylpyrrolidin-2-one;hydrate has a molecular weight of 117.15 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylpyrrolidin-2-one;hydrate is sourced from PubChem (CID 142802417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).