3-(2-aminopropoxy)-2-methylpyran-4-one

C9H13NO3 — CID 84658988

IUPAC3-(2-aminopropoxy)-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(C)N
InChIInChI=1S/C9H13NO3/c1-6(10)5-13-9-7(2)12-4-3-8(9)11/h3-4,6H,5,10H2,1-2H3
InChIKeyYNZUAYUKHGACDR-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.67
Rot. Bonds3

About 3-(2-aminopropoxy)-2-methylpyran-4-one

3-(2-aminopropoxy)-2-methylpyran-4-one (PubChem CID 84658988) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(2-aminopropoxy)-2-methylpyran-4-one.

Molecular Properties

Compound Name3-(2-aminopropoxy)-2-methylpyran-4-one
PubChem CID84658988
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-(2-aminopropoxy)-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(C)N
InChIInChI=1S/C9H13NO3/c1-6(10)5-13-9-7(2)12-4-3-8(9)11/h3-4,6H,5,10H2,1-2H3
InChIKeyYNZUAYUKHGACDR-UHFFFAOYSA-N
XLogP0.67
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropoxy)-2-methylpyran-4-one?
The IUPAC name of 3-(2-aminopropoxy)-2-methylpyran-4-one (CID 84658988) is 3-(2-aminopropoxy)-2-methylpyran-4-one.
What is the SMILES notation for 3-(2-aminopropoxy)-2-methylpyran-4-one?
The canonical SMILES for 3-(2-aminopropoxy)-2-methylpyran-4-one is Cc1occc(=O)c1OCC(C)N.
What is the InChIKey of 3-(2-aminopropoxy)-2-methylpyran-4-one?
The InChIKey is YNZUAYUKHGACDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(10)5-13-9-7(2)12-4-3-8(9)11/h3-4,6H,5,10H2,1-2H3.
What are the key properties of 3-(2-aminopropoxy)-2-methylpyran-4-one?
3-(2-aminopropoxy)-2-methylpyran-4-one has a molecular weight of 183.21 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropoxy)-2-methylpyran-4-one is sourced from PubChem (CID 84658988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).