3-(dihydroxymethyl)-1H-pyridin-2-one

C6H7NO3 — CID 89458660

IUPAC3-(dihydroxymethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cccc1C(O)O
InChIInChI=1S/C6H7NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3,6,9-10H,(H,7,8)
InChIKeyDEGHIVIHRPQBBY-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.64
Rot. Bonds1

About 3-(dihydroxymethyl)-1H-pyridin-2-one

3-(dihydroxymethyl)-1H-pyridin-2-one (PubChem CID 89458660) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-(dihydroxymethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(dihydroxymethyl)-1H-pyridin-2-one
PubChem CID89458660
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name3-(dihydroxymethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cccc1C(O)O
InChIInChI=1S/C6H7NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3,6,9-10H,(H,7,8)
InChIKeyDEGHIVIHRPQBBY-UHFFFAOYSA-N
XLogP-0.64
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxymethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(dihydroxymethyl)-1H-pyridin-2-one (CID 89458660) is 3-(dihydroxymethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(dihydroxymethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(dihydroxymethyl)-1H-pyridin-2-one is O=c1[nH]cccc1C(O)O.
What is the InChIKey of 3-(dihydroxymethyl)-1H-pyridin-2-one?
The InChIKey is DEGHIVIHRPQBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3,6,9-10H,(H,7,8).
What are the key properties of 3-(dihydroxymethyl)-1H-pyridin-2-one?
3-(dihydroxymethyl)-1H-pyridin-2-one has a molecular weight of 141.13 g/mol, XLogP of -0.64, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxymethyl)-1H-pyridin-2-one is sourced from PubChem (CID 89458660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).