1H-pyridin-2-one;dihydrate

C5H9NO3 — CID 71330698

IUPAC1H-pyridin-2-one;dihydrate
SMILESO.O.O=c1cccc[nH]1
InChIInChI=1S/C5H5NO.2H2O/c7-5-3-1-2-4-6-5;;/h1-4H,(H,6,7);2*1H2
InChIKeyYULXIXKYGAPJDJ-UHFFFAOYSA-N
MW131.13 g/mol
LogP-1.27
Rot. Bonds

About 1H-pyridin-2-one;dihydrate

1H-pyridin-2-one;dihydrate (PubChem CID 71330698) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 1H-pyridin-2-one;dihydrate.

Molecular Properties

Compound Name1H-pyridin-2-one;dihydrate
PubChem CID71330698
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name1H-pyridin-2-one;dihydrate
SMILESO.O.O=c1cccc[nH]1
InChIInChI=1S/C5H5NO.2H2O/c7-5-3-1-2-4-6-5;;/h1-4H,(H,6,7);2*1H2
InChIKeyYULXIXKYGAPJDJ-UHFFFAOYSA-N
XLogP-1.27
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-pyridin-2-one;dihydrate?
The IUPAC name of 1H-pyridin-2-one;dihydrate (CID 71330698) is 1H-pyridin-2-one;dihydrate.
What is the SMILES notation for 1H-pyridin-2-one;dihydrate?
The canonical SMILES for 1H-pyridin-2-one;dihydrate is O.O.O=c1cccc[nH]1.
What is the InChIKey of 1H-pyridin-2-one;dihydrate?
The InChIKey is YULXIXKYGAPJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO.2H2O/c7-5-3-1-2-4-6-5;;/h1-4H,(H,6,7);2*1H2.
What are the key properties of 1H-pyridin-2-one;dihydrate?
1H-pyridin-2-one;dihydrate has a molecular weight of 131.13 g/mol, XLogP of -1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridin-2-one;dihydrate is sourced from PubChem (CID 71330698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).