1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride

C10H16ClNO3 — CID 67805889

IUPAC1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride
SMILESCc1cc(=O)ccn1CCC(O)CO.Cl
InChIInChI=1S/C10H15NO3.ClH/c1-8-6-9(13)2-4-11(8)5-3-10(14)7-12;/h2,4,6,10,12,14H,3,5,7H2,1H3;1H
InChIKeyOKAHTKXCHALWBJ-UHFFFAOYSA-N
MW233.69 g/mol
LogP0.32
Rot. Bonds4

About 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride

1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride (PubChem CID 67805889) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride
PubChem CID67805889
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Name1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride
SMILESCc1cc(=O)ccn1CCC(O)CO.Cl
InChIInChI=1S/C10H15NO3.ClH/c1-8-6-9(13)2-4-11(8)5-3-10(14)7-12;/h2,4,6,10,12,14H,3,5,7H2,1H3;1H
InChIKeyOKAHTKXCHALWBJ-UHFFFAOYSA-N
XLogP0.32
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride (CID 67805889) is 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride is Cc1cc(=O)ccn1CCC(O)CO.Cl.
What is the InChIKey of 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride?
The InChIKey is OKAHTKXCHALWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3.ClH/c1-8-6-9(13)2-4-11(8)5-3-10(14)7-12;/h2,4,6,10,12,14H,3,5,7H2,1H3;1H.
What are the key properties of 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride?
1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride has a molecular weight of 233.69 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxybutyl)-2-methylpyridin-4-one;hydrochloride is sourced from PubChem (CID 67805889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).