3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one

C9H11NO3 — CID 143700765

IUPAC3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one
SMILESC/C(O)=C\c1oc(=O)c(N)cc1C
InChIInChI=1S/C9H11NO3/c1-5-3-7(10)9(12)13-8(5)4-6(2)11/h3-4,11H,10H2,1-2H3/b6-4+
InChIKeyYMESFAVBOYJWAW-GQCTYLIASA-N
MW181.19 g/mol
LogP1.45
Rot. Bonds1

About 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one

3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one (PubChem CID 143700765) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one.

Molecular Properties

Compound Name3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one
PubChem CID143700765
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one
SMILESC/C(O)=C\c1oc(=O)c(N)cc1C
InChIInChI=1S/C9H11NO3/c1-5-3-7(10)9(12)13-8(5)4-6(2)11/h3-4,11H,10H2,1-2H3/b6-4+
InChIKeyYMESFAVBOYJWAW-GQCTYLIASA-N
XLogP1.45
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one?
The IUPAC name of 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one (CID 143700765) is 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one.
What is the SMILES notation for 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one?
The canonical SMILES for 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one is C/C(O)=C\c1oc(=O)c(N)cc1C.
What is the InChIKey of 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one?
The InChIKey is YMESFAVBOYJWAW-GQCTYLIASA-N. The full InChI is InChI=1S/C9H11NO3/c1-5-3-7(10)9(12)13-8(5)4-6(2)11/h3-4,11H,10H2,1-2H3/b6-4+.
What are the key properties of 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one?
3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one has a molecular weight of 181.19 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(E)-2-hydroxyprop-1-enyl]-5-methylpyran-2-one is sourced from PubChem (CID 143700765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).