methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate

C9H15NO2 — CID 86138917

IUPACmethyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1(C)C=CCN(C)C1
InChIInChI=1S/C9H15NO2/c1-9(8(11)12-3)5-4-6-10(2)7-9/h4-5H,6-7H2,1-3H3
InChIKeyNWKGITMPTZHKHQ-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.67
Rot. Bonds1

About methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate

methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate (PubChem CID 86138917) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate
PubChem CID86138917
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1(C)C=CCN(C)C1
InChIInChI=1S/C9H15NO2/c1-9(8(11)12-3)5-4-6-10(2)7-9/h4-5H,6-7H2,1-3H3
InChIKeyNWKGITMPTZHKHQ-UHFFFAOYSA-N
XLogP0.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.67
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 methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate (CID 86138917) is methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate is COC(=O)C1(C)C=CCN(C)C1.
What is the InChIKey of methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate?
The InChIKey is NWKGITMPTZHKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(8(11)12-3)5-4-6-10(2)7-9/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate?
methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-2,6-dihydropyridine-3-carboxylate is sourced from PubChem (CID 86138917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).