1H-pyridin-4-one;hydrate

C5H7NO2 — CID 19773970

IUPAC1H-pyridin-4-one;hydrate
SMILESO.O=c1cc[nH]cc1
InChIInChI=1S/C5H5NO.H2O/c7-5-1-3-6-4-2-5;/h1-4H,(H,6,7);1H2
InChIKeyASQDNEVKDRVHHS-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.45
Rot. Bonds

About 1H-pyridin-4-one;hydrate

1H-pyridin-4-one;hydrate (PubChem CID 19773970) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 1H-pyridin-4-one;hydrate.

Molecular Properties

Compound Name1H-pyridin-4-one;hydrate
PubChem CID19773970
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name1H-pyridin-4-one;hydrate
SMILESO.O=c1cc[nH]cc1
InChIInChI=1S/C5H5NO.H2O/c7-5-1-3-6-4-2-5;/h1-4H,(H,6,7);1H2
InChIKeyASQDNEVKDRVHHS-UHFFFAOYSA-N
XLogP-0.45
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-Hydroxypyridine
CID 12290
3,4-Pyridinediol
CID 105085
4-Pyridinol, 1-oxide
CID 23321
3-Aminopyridin-4-ol
CID 233392
2-Chloro-4(1H)-pyridinone
CID 87010
2-Aminopyridin-4-ol
CID 820936
3-Iodopyridin-4-Ol
CID 581196
methyl b-(N-ethyl) aminovinyl ketone
CID 10678206
(E)-4-Methylamino-but-3-en-2-one
CID 13010871
3-Buten-2-one, 4-(methylamino)-, (Z)-
CID 23278647
2-Fluoropyridin-4-ol
CID 2762834
2-Bromo-4-hydroxypyridine
CID 2762840

Frequently Asked Questions

What is the IUPAC name of 1H-pyridin-4-one;hydrate?
The IUPAC name of 1H-pyridin-4-one;hydrate (CID 19773970) is 1H-pyridin-4-one;hydrate.
What is the SMILES notation for 1H-pyridin-4-one;hydrate?
The canonical SMILES for 1H-pyridin-4-one;hydrate is O.O=c1cc[nH]cc1.
What is the InChIKey of 1H-pyridin-4-one;hydrate?
The InChIKey is ASQDNEVKDRVHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO.H2O/c7-5-1-3-6-4-2-5;/h1-4H,(H,6,7);1H2.
What are the key properties of 1H-pyridin-4-one;hydrate?
1H-pyridin-4-one;hydrate has a molecular weight of 113.12 g/mol, XLogP of -0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridin-4-one;hydrate is sourced from PubChem (CID 19773970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).