methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate

C12H13NO4 — CID 169480662

IUPACmethyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
SMILESCCOC(=O)C=Cc1ccc(C(=O)OC)nc1
InChIInChI=1S/C12H13NO4/c1-3-17-11(14)7-5-9-4-6-10(13-8-9)12(15)16-2/h4-8H,3H2,1-2H3
InChIKeyHPRPVIDPRLRHGL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.44
Rot. Bonds4

About methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate

methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate (PubChem CID 169480662) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
PubChem CID169480662
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
SMILESCCOC(=O)C=Cc1ccc(C(=O)OC)nc1
InChIInChI=1S/C12H13NO4/c1-3-17-11(14)7-5-9-4-6-10(13-8-9)12(15)16-2/h4-8H,3H2,1-2H3
InChIKeyHPRPVIDPRLRHGL-UHFFFAOYSA-N
XLogP1.44
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate 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

methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
methyl 5-(3-cyanoprop-1-enyl)pyridine-2-carboxylate
CID 170800108
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
CID 169480084
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 57293438

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate (CID 169480662) is methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate is CCOC(=O)C=Cc1ccc(C(=O)OC)nc1.
What is the InChIKey of methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate?
The InChIKey is HPRPVIDPRLRHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-17-11(14)7-5-9-4-6-10(13-8-9)12(15)16-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate?
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate is sourced from PubChem (CID 169480662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).