2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one

C10H13NO3 — CID 82064048

IUPAC2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one
SMILESC=C(C)COc1coc(CN)cc1=O
InChIInChI=1S/C10H13NO3/c1-7(2)5-14-10-6-13-8(4-11)3-9(10)12/h3,6H,1,4-5,11H2,2H3
InChIKeyAKJIVLQBGJNTMZ-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.05
Rot. Bonds4

About 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one

2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one (PubChem CID 82064048) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one
PubChem CID82064048
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one
SMILESC=C(C)COc1coc(CN)cc1=O
InChIInChI=1S/C10H13NO3/c1-7(2)5-14-10-6-13-8(4-11)3-9(10)12/h3,6H,1,4-5,11H2,2H3
InChIKeyAKJIVLQBGJNTMZ-UHFFFAOYSA-N
XLogP1.05
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Aminomethyl-5-methoxy-pyran-4-one
CID 5079829
(5-Methoxy-4-oxopyran-2-yl)methylazanium bromide
CID 14876279
2-(Aminomethyl)-5-butoxypyran-4-one
CID 82064025
2-(Aminomethyl)-5-methoxy-4H-pyran-4-one--hydrogen bromide (1/1)
CID 24213127
2-(Aminomethyl)-5-propoxy-4H-pyran-4-one
CID 42625908
2-(Aminomethyl)-5-ethoxypyran-4-one
CID 82063231
2-(aminomethyl)-5-(prop-2-en-1-yloxy)-4H-pyran-4-one
CID 82064024
2-(Aminomethyl)-5-pentoxypyran-4-one
CID 82064026
2-(Aminomethyl)-5-(3-methylbutoxy)pyran-4-one
CID 82064030
2-(Aminomethyl)-5-(2-methylpropoxy)pyran-4-one
CID 82064031
3-(2-Aminoethoxy)-2-methylpyran-4-one
CID 82503147

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one (CID 82064048) is 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one is C=C(C)COc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one?
The InChIKey is AKJIVLQBGJNTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(2)5-14-10-6-13-8(4-11)3-9(10)12/h3,6H,1,4-5,11H2,2H3.
What are the key properties of 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one?
2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one has a molecular weight of 195.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one is sourced from PubChem (CID 82064048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).