2-[(dimethylamino)methyl]-3-hydroxypyran-4-one

C8H11NO3 — CID 57054355

IUPAC2-[(dimethylamino)methyl]-3-hydroxypyran-4-one
SMILESCN(C)Cc1occc(=O)c1O
InChIInChI=1S/C8H11NO3/c1-9(2)5-7-8(11)6(10)3-4-12-7/h3-4,11H,5H2,1-2H3
InChIKeyBNIFUYSYNQWJAJ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.41
Rot. Bonds2

About 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one

2-[(dimethylamino)methyl]-3-hydroxypyran-4-one (PubChem CID 57054355) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-hydroxypyran-4-one
PubChem CID57054355
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-[(dimethylamino)methyl]-3-hydroxypyran-4-one
SMILESCN(C)Cc1occc(=O)c1O
InChIInChI=1S/C8H11NO3/c1-9(2)5-7-8(11)6(10)3-4-12-7/h3-4,11H,5H2,1-2H3
InChIKeyBNIFUYSYNQWJAJ-UHFFFAOYSA-N
XLogP0.41
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Hydroxy-1-(2-methoxyethyl)-2-methyl-4(1H)-pyridinone
CID 86345
2-[(Dimethylamino)methyl]-5-hydroxypyran-4-one
CID 90672509
4H-Pyran-4-one, 5-hydroxy-2-[(methylamino)methyl]-, hydrobromide (1:1)
CID 90672506
3-Hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46200934
5-hydroxy-N-methyl-4-oxo-N-prop-2-enylpyran-2-carboxamide
CID 135077053
5-Hydroxy-2-(methylaminomethyl)pyran-4-one
CID 53784148
5-Hydroxy-2-(morpholinomethyl)-4H-pyran-4-one
CID 3318252
2-[(Dimethylamino)methyl]-3-hydroxy-6-methylpyran-4-one
CID 17763222
2-[(Dimethylamino)methyl]-3-hydroxy-6-methylpyran-4-one;hydrochloride
CID 21843406
2-[[Ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 46214886
3-Hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46214887
3-Hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one
CID 46215041

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one (CID 57054355) is 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one is CN(C)Cc1occc(=O)c1O.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one?
The InChIKey is BNIFUYSYNQWJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-9(2)5-7-8(11)6(10)3-4-12-7/h3-4,11H,5H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one?
2-[(dimethylamino)methyl]-3-hydroxypyran-4-one has a molecular weight of 169.18 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 57054355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).