methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate

C12H13NO4 — CID 11356776

IUPACmethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate
SMILESCOC(=O)/C=C/c1nc(C)ccc1C(=O)OC
InChIInChI=1S/C12H13NO4/c1-8-4-5-9(12(15)17-3)10(13-8)6-7-11(14)16-2/h4-7H,1-3H3/b7-6+
InChIKeyVFSZUIKLZLOHKA-VOTSOKGWSA-N
MW235.24 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate

methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate (PubChem CID 11356776) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate
PubChem CID11356776
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate
SMILESCOC(=O)/C=C/c1nc(C)ccc1C(=O)OC
InChIInChI=1S/C12H13NO4/c1-8-4-5-9(12(15)17-3)10(13-8)6-7-11(14)16-2/h4-7H,1-3H3/b7-6+
InChIKeyVFSZUIKLZLOHKA-VOTSOKGWSA-N
XLogP1.36
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate (CID 11356776) is methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate is COC(=O)/C=C/c1nc(C)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate?
The InChIKey is VFSZUIKLZLOHKA-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-4-5-9(12(15)17-3)10(13-8)6-7-11(14)16-2/h4-7H,1-3H3/b7-6+.
What are the key properties of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate?
methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 11356776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).