2-(aminomethyl)-5-prop-2-enoxypyran-4-one

C9H11NO3 — CID 82064024

IUPAC2-(aminomethyl)-5-prop-2-enoxypyran-4-one
SMILESC=CCOc1coc(CN)cc1=O
InChIInChI=1S/C9H11NO3/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h2,4,6H,1,3,5,10H2
InChIKeyCNAQQSNASUJZBR-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.66
Rot. Bonds4

About 2-(aminomethyl)-5-prop-2-enoxypyran-4-one

2-(aminomethyl)-5-prop-2-enoxypyran-4-one (PubChem CID 82064024) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(aminomethyl)-5-prop-2-enoxypyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-prop-2-enoxypyran-4-one
PubChem CID82064024
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(aminomethyl)-5-prop-2-enoxypyran-4-one
SMILESC=CCOc1coc(CN)cc1=O
InChIInChI=1S/C9H11NO3/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h2,4,6H,1,3,5,10H2
InChIKeyCNAQQSNASUJZBR-UHFFFAOYSA-N
XLogP0.66
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-prop-2-enoxypyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-prop-2-enoxypyran-4-one (CID 82064024) is 2-(aminomethyl)-5-prop-2-enoxypyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-prop-2-enoxypyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-prop-2-enoxypyran-4-one is C=CCOc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-prop-2-enoxypyran-4-one?
The InChIKey is CNAQQSNASUJZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h2,4,6H,1,3,5,10H2.
What are the key properties of 2-(aminomethyl)-5-prop-2-enoxypyran-4-one?
2-(aminomethyl)-5-prop-2-enoxypyran-4-one has a molecular weight of 181.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-prop-2-enoxypyran-4-one is sourced from PubChem (CID 82064024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).