6-benzyl-2,5-dihydropyridine-5-carboxylic acid

C13H13NO2 — CID 91372221

IUPAC6-benzyl-2,5-dihydropyridine-5-carboxylic acid
SMILESO=C(O)C1C=CCN=C1Cc1ccccc1
InChIInChI=1S/C13H13NO2/c15-13(16)11-7-4-8-14-12(11)9-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,15,16)
InChIKeyONDKXCZHZNUKQE-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.94
Rot. Bonds3

About 6-benzyl-2,5-dihydropyridine-5-carboxylic acid

6-benzyl-2,5-dihydropyridine-5-carboxylic acid (PubChem CID 91372221) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 6-benzyl-2,5-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-benzyl-2,5-dihydropyridine-5-carboxylic acid
PubChem CID91372221
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name6-benzyl-2,5-dihydropyridine-5-carboxylic acid
SMILESO=C(O)C1C=CCN=C1Cc1ccccc1
InChIInChI=1S/C13H13NO2/c15-13(16)11-7-4-8-14-12(11)9-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,15,16)
InChIKeyONDKXCZHZNUKQE-UHFFFAOYSA-N
XLogP1.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid
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6-benzylcyclohex-3-ene-1-carboxylic acid
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3-(dibenzylamino)cyclohexane-1-carboxylic acid
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CID 102689825

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2,5-dihydropyridine-5-carboxylic acid?
The IUPAC name of 6-benzyl-2,5-dihydropyridine-5-carboxylic acid (CID 91372221) is 6-benzyl-2,5-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 6-benzyl-2,5-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 6-benzyl-2,5-dihydropyridine-5-carboxylic acid is O=C(O)C1C=CCN=C1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2,5-dihydropyridine-5-carboxylic acid?
The InChIKey is ONDKXCZHZNUKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c15-13(16)11-7-4-8-14-12(11)9-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,15,16).
What are the key properties of 6-benzyl-2,5-dihydropyridine-5-carboxylic acid?
6-benzyl-2,5-dihydropyridine-5-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2,5-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 91372221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).