3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid

C11H11NO4 — CID 169460847

IUPAC3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
SMILESCCOC(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C11H11NO4/c1-2-16-11(15)9-5-8(6-12-7-9)3-4-10(13)14/h3-7H,2H2,1H3,(H,13,14)
InChIKeyOICFFZOXFKMEDH-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.36
Rot. Bonds4

About 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid

3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 169460847) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
PubChem CID169460847
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
SMILESCCOC(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C11H11NO4/c1-2-16-11(15)9-5-8(6-12-7-9)3-4-10(13)14/h3-7H,2H2,1H3,(H,13,14)
InChIKeyOICFFZOXFKMEDH-UHFFFAOYSA-N
XLogP1.36
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic 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

ethyl 5-(3-bromoprop-1-enyl)pyridine-3-carboxylate
CID 169476080
ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 134511046
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 109375729
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847
3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77004571
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
3-[5-[ethyl(2-methoxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909118
3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909049
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid (CID 169460847) is 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid is CCOC(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is OICFFZOXFKMEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-16-11(15)9-5-8(6-12-7-9)3-4-10(13)14/h3-7H,2H2,1H3,(H,13,14).
What are the key properties of 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid?
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 169460847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).