3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid

C13H13NO4 — CID 67587173

IUPAC3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid
SMILESC=CCc1c(C(=O)O)cnc(C(=O)O)c1CC=C
InChIInChI=1S/C13H13NO4/c1-3-5-8-9(6-4-2)11(13(17)18)14-7-10(8)12(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)(H,17,18)
InChIKeyQAYKXXUAIHJOGE-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.93
Rot. Bonds6

About 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid

3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid (PubChem CID 67587173) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid
PubChem CID67587173
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid
SMILESC=CCc1c(C(=O)O)cnc(C(=O)O)c1CC=C
InChIInChI=1S/C13H13NO4/c1-3-5-8-9(6-4-2)11(13(17)18)14-7-10(8)12(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)(H,17,18)
InChIKeyQAYKXXUAIHJOGE-UHFFFAOYSA-N
XLogP1.93
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 1066
CID 1066
CID 3442
CID 3442
CID 8693
CID 8693
CID 7493
CID 7493
CID 10365
CID 10365
CID 314992
CID 314992
CID 113606
CID 113606
CID 3080554
CID 3080554
CID 5460301
CID 5460301
CID 11745869
CID 11745869
CID 120118
CID 120118
CID 346160
CID 346160

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid?
The IUPAC name of 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid (CID 67587173) is 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid.
What is the SMILES notation for 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid?
The canonical SMILES for 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid is C=CCc1c(C(=O)O)cnc(C(=O)O)c1CC=C.
What is the InChIKey of 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid?
The InChIKey is QAYKXXUAIHJOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-5-8-9(6-4-2)11(13(17)18)14-7-10(8)12(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid?
3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid is sourced from PubChem (CID 67587173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).