2-(aminomethyl)-5-propoxypyran-4-one

C9H13NO3 — CID 42625908

IUPAC2-(aminomethyl)-5-propoxypyran-4-one
SMILESCCCOc1coc(CN)cc1=O
InChIInChI=1S/C9H13NO3/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h4,6H,2-3,5,10H2,1H3
InChIKeyWFYLFZKNUJHGDE-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.89
Rot. Bonds4

About 2-(aminomethyl)-5-propoxypyran-4-one

2-(aminomethyl)-5-propoxypyran-4-one (PubChem CID 42625908) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(aminomethyl)-5-propoxypyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-propoxypyran-4-one
PubChem CID42625908
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(aminomethyl)-5-propoxypyran-4-one
SMILESCCCOc1coc(CN)cc1=O
InChIInChI=1S/C9H13NO3/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h4,6H,2-3,5,10H2,1H3
InChIKeyWFYLFZKNUJHGDE-UHFFFAOYSA-N
XLogP0.89
TPSA65.46 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 ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-propoxypyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-propoxypyran-4-one (CID 42625908) is 2-(aminomethyl)-5-propoxypyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-propoxypyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-propoxypyran-4-one is CCCOc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-propoxypyran-4-one?
The InChIKey is WFYLFZKNUJHGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h4,6H,2-3,5,10H2,1H3.
What are the key properties of 2-(aminomethyl)-5-propoxypyran-4-one?
2-(aminomethyl)-5-propoxypyran-4-one has a molecular weight of 183.21 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-propoxypyran-4-one is sourced from PubChem (CID 42625908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).