ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

C9H15NO2 — CID 139781713

IUPACethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)C1CC=CCN1C
InChIInChI=1S/C9H15NO2/c1-3-12-9(11)8-6-4-5-7-10(8)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBRJBEDIWFFWKLN-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds2

About ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 139781713) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID139781713
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)C1CC=CCN1C
InChIInChI=1S/C9H15NO2/c1-3-12-9(11)8-6-4-5-7-10(8)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBRJBEDIWFFWKLN-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 139781713) is ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is CCOC(=O)C1CC=CCN1C.
What is the InChIKey of ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is BRJBEDIWFFWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-12-9(11)8-6-4-5-7-10(8)2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 139781713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).