4-phenylpyrrolidin-2-one;hydrate

C10H13NO2 — CID 171699854

IUPAC4-phenylpyrrolidin-2-one;hydrate
SMILESO.O=C1CC(c2ccccc2)CN1
InChIInChI=1S/C10H11NO.H2O/c12-10-6-9(7-11-10)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,11,12);1H2
InChIKeyXSSNVSZMWLFPJN-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.47
Rot. Bonds1

About 4-phenylpyrrolidin-2-one;hydrate

4-phenylpyrrolidin-2-one;hydrate (PubChem CID 171699854) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-phenylpyrrolidin-2-one;hydrate.

Molecular Properties

Compound Name4-phenylpyrrolidin-2-one;hydrate
PubChem CID171699854
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-phenylpyrrolidin-2-one;hydrate
SMILESO.O=C1CC(c2ccccc2)CN1
InChIInChI=1S/C10H11NO.H2O/c12-10-6-9(7-11-10)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,11,12);1H2
InChIKeyXSSNVSZMWLFPJN-UHFFFAOYSA-N
XLogP0.47
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-phenylpyrrolidin-2-one;hydrate?
The IUPAC name of 4-phenylpyrrolidin-2-one;hydrate (CID 171699854) is 4-phenylpyrrolidin-2-one;hydrate.
What is the SMILES notation for 4-phenylpyrrolidin-2-one;hydrate?
The canonical SMILES for 4-phenylpyrrolidin-2-one;hydrate is O.O=C1CC(c2ccccc2)CN1.
What is the InChIKey of 4-phenylpyrrolidin-2-one;hydrate?
The InChIKey is XSSNVSZMWLFPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.H2O/c12-10-6-9(7-11-10)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,11,12);1H2.
What are the key properties of 4-phenylpyrrolidin-2-one;hydrate?
4-phenylpyrrolidin-2-one;hydrate has a molecular weight of 179.22 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylpyrrolidin-2-one;hydrate is sourced from PubChem (CID 171699854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).