2-(aminomethyl)-5-hydroxypyran-4-one;ethane

C8H13NO3 — CID 143197860

IUPAC2-(aminomethyl)-5-hydroxypyran-4-one;ethane
SMILESCC.NCc1cc(=O)c(O)co1
InChIInChI=1S/C6H7NO3.C2H6/c7-2-4-1-5(8)6(9)3-10-4;1-2/h1,3,9H,2,7H2;1-2H3
InChIKeyILFXUWFUIINTKW-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.83
Rot. Bonds1

About 2-(aminomethyl)-5-hydroxypyran-4-one;ethane

2-(aminomethyl)-5-hydroxypyran-4-one;ethane (PubChem CID 143197860) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(aminomethyl)-5-hydroxypyran-4-one;ethane.

Molecular Properties

Compound Name2-(aminomethyl)-5-hydroxypyran-4-one;ethane
PubChem CID143197860
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(aminomethyl)-5-hydroxypyran-4-one;ethane
SMILESCC.NCc1cc(=O)c(O)co1
InChIInChI=1S/C6H7NO3.C2H6/c7-2-4-1-5(8)6(9)3-10-4;1-2/h1,3,9H,2,7H2;1-2H3
InChIKeyILFXUWFUIINTKW-UHFFFAOYSA-N
XLogP0.83
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-hydroxypyran-4-one;ethane?
The IUPAC name of 2-(aminomethyl)-5-hydroxypyran-4-one;ethane (CID 143197860) is 2-(aminomethyl)-5-hydroxypyran-4-one;ethane.
What is the SMILES notation for 2-(aminomethyl)-5-hydroxypyran-4-one;ethane?
The canonical SMILES for 2-(aminomethyl)-5-hydroxypyran-4-one;ethane is CC.NCc1cc(=O)c(O)co1.
What is the InChIKey of 2-(aminomethyl)-5-hydroxypyran-4-one;ethane?
The InChIKey is ILFXUWFUIINTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3.C2H6/c7-2-4-1-5(8)6(9)3-10-4;1-2/h1,3,9H,2,7H2;1-2H3.
What are the key properties of 2-(aminomethyl)-5-hydroxypyran-4-one;ethane?
2-(aminomethyl)-5-hydroxypyran-4-one;ethane has a molecular weight of 171.20 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-hydroxypyran-4-one;ethane is sourced from PubChem (CID 143197860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).