propyl 3,4-dihydropyridine-6-carboxylate

C9H13NO2 — CID 129238137

IUPACpropyl 3,4-dihydropyridine-6-carboxylate
SMILESCCCOC(=O)C1=CCCC=N1
InChIInChI=1S/C9H13NO2/c1-2-7-12-9(11)8-5-3-4-6-10-8/h5-6H,2-4,7H2,1H3
InChIKeyQQFGZOZYYANRJK-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.69
Rot. Bonds3

About propyl 3,4-dihydropyridine-6-carboxylate

propyl 3,4-dihydropyridine-6-carboxylate (PubChem CID 129238137) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is propyl 3,4-dihydropyridine-6-carboxylate.

Molecular Properties

Compound Namepropyl 3,4-dihydropyridine-6-carboxylate
PubChem CID129238137
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namepropyl 3,4-dihydropyridine-6-carboxylate
SMILESCCCOC(=O)C1=CCCC=N1
InChIInChI=1S/C9H13NO2/c1-2-7-12-9(11)8-5-3-4-6-10-8/h5-6H,2-4,7H2,1H3
InChIKeyQQFGZOZYYANRJK-UHFFFAOYSA-N
XLogP1.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 3,4-dihydropyridine-6-carboxylate?
The IUPAC name of propyl 3,4-dihydropyridine-6-carboxylate (CID 129238137) is propyl 3,4-dihydropyridine-6-carboxylate.
What is the SMILES notation for propyl 3,4-dihydropyridine-6-carboxylate?
The canonical SMILES for propyl 3,4-dihydropyridine-6-carboxylate is CCCOC(=O)C1=CCCC=N1.
What is the InChIKey of propyl 3,4-dihydropyridine-6-carboxylate?
The InChIKey is QQFGZOZYYANRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-7-12-9(11)8-5-3-4-6-10-8/h5-6H,2-4,7H2,1H3.
What are the key properties of propyl 3,4-dihydropyridine-6-carboxylate?
propyl 3,4-dihydropyridine-6-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4-dihydropyridine-6-carboxylate is sourced from PubChem (CID 129238137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).