5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid

C13H13NO4 — CID 91432306

IUPAC5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)CN(C(=O)O)CC1
InChIInChI=1S/C13H13NO4/c15-12(16)10-6-7-14(13(17)18)8-11(10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)(H,17,18)
InChIKeyLNVRHLPLKWYHAN-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.91
Rot. Bonds2

About 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid

5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid (PubChem CID 91432306) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
PubChem CID91432306
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)CN(C(=O)O)CC1
InChIInChI=1S/C13H13NO4/c15-12(16)10-6-7-14(13(17)18)8-11(10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)(H,17,18)
InChIKeyLNVRHLPLKWYHAN-UHFFFAOYSA-N
XLogP1.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid?
The IUPAC name of 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid (CID 91432306) is 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid.
What is the SMILES notation for 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid?
The canonical SMILES for 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid is O=C(O)C1=C(c2ccccc2)CN(C(=O)O)CC1.
What is the InChIKey of 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid?
The InChIKey is LNVRHLPLKWYHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12(16)10-6-7-14(13(17)18)8-11(10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)(H,17,18).
What are the key properties of 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid?
5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid is sourced from PubChem (CID 91432306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).