1-methylpyrrolidin-2-one;dihydrate

C5H13NO3 — CID 71447185

IUPAC1-methylpyrrolidin-2-one;dihydrate
SMILESCN1CCCC1=O.O.O
InChIInChI=1S/C5H9NO.2H2O/c1-6-4-2-3-5(6)7;;/h2-4H2,1H3;2*1H2
InChIKeyUAGMFWLBFBJCHX-UHFFFAOYSA-N
MW135.16 g/mol
LogP-1.41
Rot. Bonds

About 1-methylpyrrolidin-2-one;dihydrate

1-methylpyrrolidin-2-one;dihydrate (PubChem CID 71447185) has the molecular formula C5H13NO3 and a molecular weight of 135.16 g/mol. Its IUPAC name is 1-methylpyrrolidin-2-one;dihydrate.

Molecular Properties

Compound Name1-methylpyrrolidin-2-one;dihydrate
PubChem CID71447185
Molecular FormulaC5H13NO3
Molecular Weight135.16 g/mol
Exact Mass135.09
IUPAC Name1-methylpyrrolidin-2-one;dihydrate
SMILESCN1CCCC1=O.O.O
InChIInChI=1S/C5H9NO.2H2O/c1-6-4-2-3-5(6)7;;/h2-4H2,1H3;2*1H2
InChIKeyUAGMFWLBFBJCHX-UHFFFAOYSA-N
XLogP-1.41
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methylpyrrolidin-2-one;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidin-2-one;dihydrate?
The IUPAC name of 1-methylpyrrolidin-2-one;dihydrate (CID 71447185) is 1-methylpyrrolidin-2-one;dihydrate.
What is the SMILES notation for 1-methylpyrrolidin-2-one;dihydrate?
The canonical SMILES for 1-methylpyrrolidin-2-one;dihydrate is CN1CCCC1=O.O.O.
What is the InChIKey of 1-methylpyrrolidin-2-one;dihydrate?
The InChIKey is UAGMFWLBFBJCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.2H2O/c1-6-4-2-3-5(6)7;;/h2-4H2,1H3;2*1H2.
What are the key properties of 1-methylpyrrolidin-2-one;dihydrate?
1-methylpyrrolidin-2-one;dihydrate has a molecular weight of 135.16 g/mol, XLogP of -1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-2-one;dihydrate is sourced from PubChem (CID 71447185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).