3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one

C9H13NO3 — CID 112712412

IUPAC3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one
SMILESCNCCc1occc(=O)c1OC
InChIInChI=1S/C9H13NO3/c1-10-5-3-8-9(12-2)7(11)4-6-13-8/h4,6,10H,3,5H2,1-2H3
InChIKeyLAYJZUPEJRKFOH-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.41
Rot. Bonds4

About 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one

3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one (PubChem CID 112712412) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one.

Molecular Properties

Compound Name3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one
PubChem CID112712412
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one
SMILESCNCCc1occc(=O)c1OC
InChIInChI=1S/C9H13NO3/c1-10-5-3-8-9(12-2)7(11)4-6-13-8/h4,6,10H,3,5H2,1-2H3
InChIKeyLAYJZUPEJRKFOH-UHFFFAOYSA-N
XLogP0.41
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one?
The IUPAC name of 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one (CID 112712412) is 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one.
What is the SMILES notation for 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one?
The canonical SMILES for 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one is CNCCc1occc(=O)c1OC.
What is the InChIKey of 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one?
The InChIKey is LAYJZUPEJRKFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-5-3-8-9(12-2)7(11)4-6-13-8/h4,6,10H,3,5H2,1-2H3.
What are the key properties of 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one?
3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one has a molecular weight of 183.21 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(methylamino)ethyl]pyran-4-one is sourced from PubChem (CID 112712412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).