4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid

C9H11NO2 — CID 91508227

IUPAC4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid
SMILESC=CC1CC=NC(C(=O)O)=C1C
InChIInChI=1S/C9H11NO2/c1-3-7-4-5-10-8(6(7)2)9(11)12/h3,5,7H,1,4H2,2H3,(H,11,12)
InChIKeySZSVSSZPWKEICP-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.62
Rot. Bonds2

About 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid

4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid (PubChem CID 91508227) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid
PubChem CID91508227
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid
SMILESC=CC1CC=NC(C(=O)O)=C1C
InChIInChI=1S/C9H11NO2/c1-3-7-4-5-10-8(6(7)2)9(11)12/h3,5,7H,1,4H2,2H3,(H,11,12)
InChIKeySZSVSSZPWKEICP-UHFFFAOYSA-N
XLogP1.62
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid?
The IUPAC name of 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid (CID 91508227) is 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid.
What is the SMILES notation for 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid?
The canonical SMILES for 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid is C=CC1CC=NC(C(=O)O)=C1C.
What is the InChIKey of 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid?
The InChIKey is SZSVSSZPWKEICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-7-4-5-10-8(6(7)2)9(11)12/h3,5,7H,1,4H2,2H3,(H,11,12).
What are the key properties of 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid?
4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid is sourced from PubChem (CID 91508227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).