2-methyl-6-[1-(methylamino)ethyl]pyran-4-one

C9H13NO2 — CID 171531809

IUPAC2-methyl-6-[1-(methylamino)ethyl]pyran-4-one
SMILESCNC(C)c1cc(=O)cc(C)o1
InChIInChI=1S/C9H13NO2/c1-6-4-8(11)5-9(12-6)7(2)10-3/h4-5,7,10H,1-3H3
InChIKeyHSRHCGVYFLYWSE-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.23
Rot. Bonds2

About 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one

2-methyl-6-[1-(methylamino)ethyl]pyran-4-one (PubChem CID 171531809) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one.

Molecular Properties

Compound Name2-methyl-6-[1-(methylamino)ethyl]pyran-4-one
PubChem CID171531809
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-methyl-6-[1-(methylamino)ethyl]pyran-4-one
SMILESCNC(C)c1cc(=O)cc(C)o1
InChIInChI=1S/C9H13NO2/c1-6-4-8(11)5-9(12-6)7(2)10-3/h4-5,7,10H,1-3H3
InChIKeyHSRHCGVYFLYWSE-UHFFFAOYSA-N
XLogP1.23
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-methyl-2,6-dihydro-1H-pyridin-3-one
CID 69185841
3-Methoxy-4-(methylamino)cyclohexa-2,5-dien-1-one
CID 143182657
2-[1-(Dimethylamino)ethyl]-6-methylpyran-4-one
CID 171531843
2-(1-Aminoethyl)-6-methylpyran-4-one
CID 176992244
2-[1-(Dimethylamino)ethyl]-6-methylpyran-4-one;ethane
CID 176992571

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one?
The IUPAC name of 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one (CID 171531809) is 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one.
What is the SMILES notation for 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one?
The canonical SMILES for 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one is CNC(C)c1cc(=O)cc(C)o1.
What is the InChIKey of 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one?
The InChIKey is HSRHCGVYFLYWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-4-8(11)5-9(12-6)7(2)10-3/h4-5,7,10H,1-3H3.
What are the key properties of 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one?
2-methyl-6-[1-(methylamino)ethyl]pyran-4-one has a molecular weight of 167.21 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[1-(methylamino)ethyl]pyran-4-one is sourced from PubChem (CID 171531809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).