2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one

C12H18N2O3 — CID 82217591

IUPAC2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one
SMILESC=CCn1c(CO)cc(=O)c(O)c1CN(C)C
InChIInChI=1S/C12H18N2O3/c1-4-5-14-9(8-15)6-11(16)12(17)10(14)7-13(2)3/h4,6,15,17H,1,5,7-8H2,2-3H3
InChIKeyMKRFKFGOHVXKDY-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.29
Rot. Bonds5

About 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one

2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one (PubChem CID 82217591) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one
PubChem CID82217591
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one
SMILESC=CCn1c(CO)cc(=O)c(O)c1CN(C)C
InChIInChI=1S/C12H18N2O3/c1-4-5-14-9(8-15)6-11(16)12(17)10(14)7-13(2)3/h4,6,15,17H,1,5,7-8H2,2-3H3
InChIKeyMKRFKFGOHVXKDY-UHFFFAOYSA-N
XLogP0.29
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one (CID 82217591) is 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one is C=CCn1c(CO)cc(=O)c(O)c1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one?
The InChIKey is MKRFKFGOHVXKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-5-14-9(8-15)6-11(16)12(17)10(14)7-13(2)3/h4,6,15,17H,1,5,7-8H2,2-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one?
2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one has a molecular weight of 238.29 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-prop-2-enylpyridin-4-one is sourced from PubChem (CID 82217591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).