3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid

C12H13NO4 — CID 169480663

IUPAC3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid
SMILESCCOC(=O)C=Cc1cc(C)cnc1C(=O)O
InChIInChI=1S/C12H13NO4/c1-3-17-10(14)5-4-9-6-8(2)7-13-11(9)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyCKTULSUXNBYFTB-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.66
Rot. Bonds4

About 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid

3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid (PubChem CID 169480663) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid
PubChem CID169480663
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid
SMILESCCOC(=O)C=Cc1cc(C)cnc1C(=O)O
InChIInChI=1S/C12H13NO4/c1-3-17-10(14)5-4-9-6-8(2)7-13-11(9)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyCKTULSUXNBYFTB-UHFFFAOYSA-N
XLogP1.66
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid 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

5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170496168
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744
ethyl 3-(5-hydroxypyrimidin-2-yl)prop-2-enoate
CID 169480006
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
CID 132604891
ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 140543607
ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
CID 82579894
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid (CID 169480663) is 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid is CCOC(=O)C=Cc1cc(C)cnc1C(=O)O.
What is the InChIKey of 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid?
The InChIKey is CKTULSUXNBYFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-17-10(14)5-4-9-6-8(2)7-13-11(9)12(15)16/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid?
3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 169480663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).