prop-2-enyl 3,4-dihydropyridine-5-carboxylate

C9H11NO2 — CID 122539128

IUPACprop-2-enyl 3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=CN=CCC1
InChIInChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h2,5,7H,1,3-4,6H2
InChIKeyJUTFHGVOEHJGNJ-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds3

About prop-2-enyl 3,4-dihydropyridine-5-carboxylate

prop-2-enyl 3,4-dihydropyridine-5-carboxylate (PubChem CID 122539128) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is prop-2-enyl 3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3,4-dihydropyridine-5-carboxylate
PubChem CID122539128
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameprop-2-enyl 3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=CN=CCC1
InChIInChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h2,5,7H,1,3-4,6H2
InChIKeyJUTFHGVOEHJGNJ-UHFFFAOYSA-N
XLogP1.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,3-Difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate
CID 160531595
ethyl 4-oxo-3H-pyridine-5-carboxylate
CID 22498653
pentyl 4-oxo-3H-pyridine-5-carboxylate
CID 70374280
Ethyl 2-methyl-3,4-dihydropyridine-5-carboxylate
CID 132033083
Tert-butyl 3,4-dihydropyridine-5-carboxylate
CID 141106106
Methyl 3,4-dihydropyridine-5-carboxylate
CID 141382984
[(2R)-oxolan-2-yl]methyl 3,4-dihydropyridine-5-carboxylate
CID 145007592
3,4-Dihydropyridin-5-ylmethyl prop-2-enoate
CID 155747201
Butyl 3,4-dihydropyridine-5-carboxylate
CID 158993568
Ethyl 3,4-dihydropyridine-5-carboxylate
CID 159338711
Azane;tert-butyl 3,4-dihydropyridine-5-carboxylate
CID 175986378
Methyl 1-methyl-3,4-dihydropyridin-1-ium-5-carboxylate
CID 101924978

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3,4-dihydropyridine-5-carboxylate?
The IUPAC name of prop-2-enyl 3,4-dihydropyridine-5-carboxylate (CID 122539128) is prop-2-enyl 3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl 3,4-dihydropyridine-5-carboxylate is C=CCOC(=O)C1=CN=CCC1.
What is the InChIKey of prop-2-enyl 3,4-dihydropyridine-5-carboxylate?
The InChIKey is JUTFHGVOEHJGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h2,5,7H,1,3-4,6H2.
What are the key properties of prop-2-enyl 3,4-dihydropyridine-5-carboxylate?
prop-2-enyl 3,4-dihydropyridine-5-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 122539128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).