3,4-dihydropyridin-5-ylmethyl prop-2-enoate

C9H11NO2 — CID 155747201

IUPAC3,4-dihydropyridin-5-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1=CN=CCC1
InChIInChI=1S/C9H11NO2/c1-2-9(11)12-7-8-4-3-5-10-6-8/h2,5-6H,1,3-4,7H2
InChIKeyPIMUPOLNLKKFBC-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds3

About 3,4-dihydropyridin-5-ylmethyl prop-2-enoate

3,4-dihydropyridin-5-ylmethyl prop-2-enoate (PubChem CID 155747201) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3,4-dihydropyridin-5-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name3,4-dihydropyridin-5-ylmethyl prop-2-enoate
PubChem CID155747201
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3,4-dihydropyridin-5-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1=CN=CCC1
InChIInChI=1S/C9H11NO2/c1-2-9(11)12-7-8-4-3-5-10-6-8/h2,5-6H,1,3-4,7H2
InChIKeyPIMUPOLNLKKFBC-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Butyl 3,4-dihydropyridine-5-carboxylate
CID 158993568
Ethyl 3,4-dihydropyridine-5-carboxylate
CID 159338711
Ethyl 1-methyl-3,4-dihydropyridin-1-ium-5-carboxylate
CID 101924979
Prop-2-enyl 3,4-dihydropyridine-5-carboxylate
CID 122539128

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydropyridin-5-ylmethyl prop-2-enoate?
The IUPAC name of 3,4-dihydropyridin-5-ylmethyl prop-2-enoate (CID 155747201) is 3,4-dihydropyridin-5-ylmethyl prop-2-enoate.
What is the SMILES notation for 3,4-dihydropyridin-5-ylmethyl prop-2-enoate?
The canonical SMILES for 3,4-dihydropyridin-5-ylmethyl prop-2-enoate is C=CC(=O)OCC1=CN=CCC1.
What is the InChIKey of 3,4-dihydropyridin-5-ylmethyl prop-2-enoate?
The InChIKey is PIMUPOLNLKKFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-9(11)12-7-8-4-3-5-10-6-8/h2,5-6H,1,3-4,7H2.
What are the key properties of 3,4-dihydropyridin-5-ylmethyl prop-2-enoate?
3,4-dihydropyridin-5-ylmethyl prop-2-enoate 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 3,4-dihydropyridin-5-ylmethyl prop-2-enoate is sourced from PubChem (CID 155747201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).