2-(ethylaminomethyl)-3-hydroxypyran-4-one

C8H11NO3 — CID 163734884

IUPAC2-(ethylaminomethyl)-3-hydroxypyran-4-one
SMILESCCNCc1occc(=O)c1O
InChIInChI=1S/C8H11NO3/c1-2-9-5-7-8(11)6(10)3-4-12-7/h3-4,9,11H,2,5H2,1H3
InChIKeyLCSSVLYIHOFEIV-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.45
Rot. Bonds3

About 2-(ethylaminomethyl)-3-hydroxypyran-4-one

2-(ethylaminomethyl)-3-hydroxypyran-4-one (PubChem CID 163734884) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(ethylaminomethyl)-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(ethylaminomethyl)-3-hydroxypyran-4-one
PubChem CID163734884
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-(ethylaminomethyl)-3-hydroxypyran-4-one
SMILESCCNCc1occc(=O)c1O
InChIInChI=1S/C8H11NO3/c1-2-9-5-7-8(11)6(10)3-4-12-7/h3-4,9,11H,2,5H2,1H3
InChIKeyLCSSVLYIHOFEIV-UHFFFAOYSA-N
XLogP0.45
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylaminomethyl)-3-hydroxypyran-4-one?
The IUPAC name of 2-(ethylaminomethyl)-3-hydroxypyran-4-one (CID 163734884) is 2-(ethylaminomethyl)-3-hydroxypyran-4-one.
What is the SMILES notation for 2-(ethylaminomethyl)-3-hydroxypyran-4-one?
The canonical SMILES for 2-(ethylaminomethyl)-3-hydroxypyran-4-one is CCNCc1occc(=O)c1O.
What is the InChIKey of 2-(ethylaminomethyl)-3-hydroxypyran-4-one?
The InChIKey is LCSSVLYIHOFEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-9-5-7-8(11)6(10)3-4-12-7/h3-4,9,11H,2,5H2,1H3.
What are the key properties of 2-(ethylaminomethyl)-3-hydroxypyran-4-one?
2-(ethylaminomethyl)-3-hydroxypyran-4-one has a molecular weight of 169.18 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylaminomethyl)-3-hydroxypyran-4-one is sourced from PubChem (CID 163734884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).