1-[2-(dihydroxymethyl)butyl]pyridin-4-one

C10H15NO3 — CID 67805254

IUPAC1-[2-(dihydroxymethyl)butyl]pyridin-4-one
SMILESCCC(Cn1ccc(=O)cc1)C(O)O
InChIInChI=1S/C10H15NO3/c1-2-8(10(13)14)7-11-5-3-9(12)4-6-11/h3-6,8,10,13-14H,2,7H2,1H3
InChIKeyHNPJEVLPDRHFKX-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.19
Rot. Bonds4

About 1-[2-(dihydroxymethyl)butyl]pyridin-4-one

1-[2-(dihydroxymethyl)butyl]pyridin-4-one (PubChem CID 67805254) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-[2-(dihydroxymethyl)butyl]pyridin-4-one.

Molecular Properties

Compound Name1-[2-(dihydroxymethyl)butyl]pyridin-4-one
PubChem CID67805254
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-[2-(dihydroxymethyl)butyl]pyridin-4-one
SMILESCCC(Cn1ccc(=O)cc1)C(O)O
InChIInChI=1S/C10H15NO3/c1-2-8(10(13)14)7-11-5-3-9(12)4-6-11/h3-6,8,10,13-14H,2,7H2,1H3
InChIKeyHNPJEVLPDRHFKX-UHFFFAOYSA-N
XLogP0.19
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[2-(dihydroxymethyl)butyl]pyridin-4-one?
The IUPAC name of 1-[2-(dihydroxymethyl)butyl]pyridin-4-one (CID 67805254) is 1-[2-(dihydroxymethyl)butyl]pyridin-4-one.
What is the SMILES notation for 1-[2-(dihydroxymethyl)butyl]pyridin-4-one?
The canonical SMILES for 1-[2-(dihydroxymethyl)butyl]pyridin-4-one is CCC(Cn1ccc(=O)cc1)C(O)O.
What is the InChIKey of 1-[2-(dihydroxymethyl)butyl]pyridin-4-one?
The InChIKey is HNPJEVLPDRHFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-8(10(13)14)7-11-5-3-9(12)4-6-11/h3-6,8,10,13-14H,2,7H2,1H3.
What are the key properties of 1-[2-(dihydroxymethyl)butyl]pyridin-4-one?
1-[2-(dihydroxymethyl)butyl]pyridin-4-one has a molecular weight of 197.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dihydroxymethyl)butyl]pyridin-4-one is sourced from PubChem (CID 67805254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).