3-methoxy-2-(methylaminomethyl)pyran-4-one

C8H11NO3 — CID 112712057

IUPAC3-methoxy-2-(methylaminomethyl)pyran-4-one
SMILESCNCc1occc(=O)c1OC
InChIInChI=1S/C8H11NO3/c1-9-5-7-8(11-2)6(10)3-4-12-7/h3-4,9H,5H2,1-2H3
InChIKeyWQAFDYCCSIJYME-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.37
Rot. Bonds3

About 3-methoxy-2-(methylaminomethyl)pyran-4-one

3-methoxy-2-(methylaminomethyl)pyran-4-one (PubChem CID 112712057) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-methoxy-2-(methylaminomethyl)pyran-4-one.

Molecular Properties

Compound Name3-methoxy-2-(methylaminomethyl)pyran-4-one
PubChem CID112712057
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-methoxy-2-(methylaminomethyl)pyran-4-one
SMILESCNCc1occc(=O)c1OC
InChIInChI=1S/C8H11NO3/c1-9-5-7-8(11-2)6(10)3-4-12-7/h3-4,9H,5H2,1-2H3
InChIKeyWQAFDYCCSIJYME-UHFFFAOYSA-N
XLogP0.37
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4H-Pyran-4-one, 5-hydroxy-2-[(methylamino)methyl]-, hydrobromide (1:1)
CID 90672506
5-Hydroxy-2-(methylaminomethyl)pyran-4-one
CID 53784148
2-Aminomethyl-5-methoxy-pyran-4-one
CID 5079829
(5-Methoxy-4-oxopyran-2-yl)methylazanium bromide
CID 14876279
2-[(Dimethylamino)methyl]-3-hydroxypyran-4-one
CID 57054355
2-(Aminomethyl)-5-butoxypyran-4-one
CID 82064025
N-methyl-4H-pyran-2-carboxamide
CID 142682969
3-Methoxy-4-(methylamino)cyclohexa-2,5-dien-1-one
CID 143182657
2-(Ethylaminomethyl)-3-hydroxypyran-4-one
CID 163734884
Bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium
CID 167335076
4-oxo-N-propan-2-ylpyran-2-carboxamide
CID 171049178
2-(Aminomethyl)-5-methoxy-4H-pyran-4-one--hydrogen bromide (1/1)
CID 24213127

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(methylaminomethyl)pyran-4-one?
The IUPAC name of 3-methoxy-2-(methylaminomethyl)pyran-4-one (CID 112712057) is 3-methoxy-2-(methylaminomethyl)pyran-4-one.
What is the SMILES notation for 3-methoxy-2-(methylaminomethyl)pyran-4-one?
The canonical SMILES for 3-methoxy-2-(methylaminomethyl)pyran-4-one is CNCc1occc(=O)c1OC.
What is the InChIKey of 3-methoxy-2-(methylaminomethyl)pyran-4-one?
The InChIKey is WQAFDYCCSIJYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-9-5-7-8(11-2)6(10)3-4-12-7/h3-4,9H,5H2,1-2H3.
What are the key properties of 3-methoxy-2-(methylaminomethyl)pyran-4-one?
3-methoxy-2-(methylaminomethyl)pyran-4-one has a molecular weight of 169.18 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(methylaminomethyl)pyran-4-one is sourced from PubChem (CID 112712057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).