pyrrol-2-one;hydrate

C4H5NO2 — CID 140999764

IUPACpyrrol-2-one;hydrate
SMILESO.O=C1C=CC=N1
InChIInChI=1S/C4H3NO.H2O/c6-4-2-1-3-5-4;/h1-3H;1H2
InChIKeyHSPOEMVQBBOOFS-UHFFFAOYSA-N
MW99.09 g/mol
LogP-0.67
Rot. Bonds

About pyrrol-2-one;hydrate

pyrrol-2-one;hydrate (PubChem CID 140999764) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is pyrrol-2-one;hydrate.

Molecular Properties

Compound Namepyrrol-2-one;hydrate
PubChem CID140999764
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Namepyrrol-2-one;hydrate
SMILESO.O=C1C=CC=N1
InChIInChI=1S/C4H3NO.H2O/c6-4-2-1-3-5-4;/h1-3H;1H2
InChIKeyHSPOEMVQBBOOFS-UHFFFAOYSA-N
XLogP-0.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze pyrrol-2-one;hydrate 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 pyrrol-2-one;hydrate?
The IUPAC name of pyrrol-2-one;hydrate (CID 140999764) is pyrrol-2-one;hydrate.
What is the SMILES notation for pyrrol-2-one;hydrate?
The canonical SMILES for pyrrol-2-one;hydrate is O.O=C1C=CC=N1.
What is the InChIKey of pyrrol-2-one;hydrate?
The InChIKey is HSPOEMVQBBOOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO.H2O/c6-4-2-1-3-5-4;/h1-3H;1H2.
What are the key properties of pyrrol-2-one;hydrate?
pyrrol-2-one;hydrate has a molecular weight of 99.09 g/mol, XLogP of -0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrol-2-one;hydrate is sourced from PubChem (CID 140999764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).