2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid

C9H9NO4 — CID 91267536

IUPAC2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid
SMILESO=C(O)C=C(C(=O)O)C1C=CCC=N1
InChIInChI=1S/C9H9NO4/c11-8(12)5-6(9(13)14)7-3-1-2-4-10-7/h1,3-5,7H,2H2,(H,11,12)(H,13,14)
InChIKeyBPYMTRVLPWCJOY-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.48
Rot. Bonds3

About 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid

2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid (PubChem CID 91267536) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid
PubChem CID91267536
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid
SMILESO=C(O)C=C(C(=O)O)C1C=CCC=N1
InChIInChI=1S/C9H9NO4/c11-8(12)5-6(9(13)14)7-3-1-2-4-10-7/h1,3-5,7H,2H2,(H,11,12)(H,13,14)
InChIKeyBPYMTRVLPWCJOY-UHFFFAOYSA-N
XLogP0.48
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid?
The IUPAC name of 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid (CID 91267536) is 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid.
What is the SMILES notation for 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid?
The canonical SMILES for 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid is O=C(O)C=C(C(=O)O)C1C=CCC=N1.
What is the InChIKey of 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid?
The InChIKey is BPYMTRVLPWCJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-8(12)5-6(9(13)14)7-3-1-2-4-10-7/h1,3-5,7H,2H2,(H,11,12)(H,13,14).
What are the key properties of 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid?
2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid has a molecular weight of 195.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydropyridin-2-yl)but-2-enedioic acid is sourced from PubChem (CID 91267536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).