2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid

C10H9NO4 — CID 169479048

IUPAC2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid
SMILESCOC(=O)C=Cc1ncccc1C(=O)O
InChIInChI=1S/C10H9NO4/c1-15-9(12)5-4-8-7(10(13)14)3-2-6-11-8/h2-6H,1H3,(H,13,14)
InChIKeyLWLMFEUKBMWMQJ-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.97
Rot. Bonds3

About 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid

2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid (PubChem CID 169479048) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid
PubChem CID169479048
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid
SMILESCOC(=O)C=Cc1ncccc1C(=O)O
InChIInChI=1S/C10H9NO4/c1-15-9(12)5-4-8-7(10(13)14)3-2-6-11-8/h2-6H,1H3,(H,13,14)
InChIKeyLWLMFEUKBMWMQJ-UHFFFAOYSA-N
XLogP0.97
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)pyridine-4-carboxylic acid
CID 169479279
2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid
CID 22722084
2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid
CID 169459148
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate
CID 146567718
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479163
methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate
CID 143321086
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum
CID 10896613
methyl 2-[2-(4-bromophenyl)ethenyl]pyridine-3-carboxylate
CID 122455034

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid (CID 169479048) is 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid is COC(=O)C=Cc1ncccc1C(=O)O.
What is the InChIKey of 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid?
The InChIKey is LWLMFEUKBMWMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-9(12)5-4-8-7(10(13)14)3-2-6-11-8/h2-6H,1H3,(H,13,14).
What are the key properties of 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid?
2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 169479048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).