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

C8H11NO3 — CID 82063231

IUPAC2-(aminomethyl)-5-ethoxypyran-4-one
SMILESCCOc1coc(CN)cc1=O
InChIInChI=1S/C8H11NO3/c1-2-11-8-5-12-6(4-9)3-7(8)10/h3,5H,2,4,9H2,1H3
InChIKeyKJKTUAQYLMYRDV-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.50
Rot. Bonds3

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

2-(aminomethyl)-5-ethoxypyran-4-one (PubChem CID 82063231) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(aminomethyl)-5-ethoxypyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-ethoxypyran-4-one
PubChem CID82063231
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-(aminomethyl)-5-ethoxypyran-4-one
SMILESCCOc1coc(CN)cc1=O
InChIInChI=1S/C8H11NO3/c1-2-11-8-5-12-6(4-9)3-7(8)10/h3,5H,2,4,9H2,1H3
InChIKeyKJKTUAQYLMYRDV-UHFFFAOYSA-N
XLogP0.50
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Kojic amine
CID 3841
(5-Methoxy-4-oxopyran-2-yl)methylazanium bromide
CID 14876279
2-(Aminomethyl)-5-methoxy-4H-pyran-4-one--hydrogen bromide (1/1)
CID 24213127
2-Aminomethyl-5-methoxy-pyran-4-one
CID 5079829
(2-Methyl-4-oxopyran-3-yl) 2-aminoacetate
CID 19870744
6-(Azaniumylmethyl)-4-oxopyran-3-olate
CID 32915200
2-(Aminomethyl)-5-butoxypyran-4-one
CID 82064025
Iron;(2-methyl-4-oxopyran-3-yl) 2-aminoacetate
CID 88708077
2-(Azidomethyl)-5-butoxypyran-4-one
CID 90287614
7-(Aminomethyl)oxepin-3-one
CID 122696644
2-(Aminomethyl)-5-hydroxypyran-4-one;ethane
CID 143197860
5-(Aminomethyl)furan-3-one
CID 148940988

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-ethoxypyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-ethoxypyran-4-one (CID 82063231) is 2-(aminomethyl)-5-ethoxypyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-ethoxypyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-ethoxypyran-4-one is CCOc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-ethoxypyran-4-one?
The InChIKey is KJKTUAQYLMYRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-11-8-5-12-6(4-9)3-7(8)10/h3,5H,2,4,9H2,1H3.
What are the key properties of 2-(aminomethyl)-5-ethoxypyran-4-one?
2-(aminomethyl)-5-ethoxypyran-4-one has a molecular weight of 169.18 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-ethoxypyran-4-one is sourced from PubChem (CID 82063231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).