methyl 2,6-dihydropyridine-1-carboxylate

C7H9NO2 — CID 133082000

IUPACmethyl 2,6-dihydropyridine-1-carboxylate
SMILESCOC(=O)N1CC=C=CC1
InChIInChI=1S/C7H9NO2/c1-10-7(9)8-5-3-2-4-6-8/h3-4H,5-6H2,1H3
InChIKeyDNRUFKRKUPYKJZ-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.78
Rot. Bonds

About methyl 2,6-dihydropyridine-1-carboxylate

methyl 2,6-dihydropyridine-1-carboxylate (PubChem CID 133082000) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is methyl 2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dihydropyridine-1-carboxylate
PubChem CID133082000
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namemethyl 2,6-dihydropyridine-1-carboxylate
SMILESCOC(=O)N1CC=C=CC1
InChIInChI=1S/C7H9NO2/c1-10-7(9)8-5-3-2-4-6-8/h3-4H,5-6H2,1H3
InChIKeyDNRUFKRKUPYKJZ-UHFFFAOYSA-N
XLogP0.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dihydropyridine-1-carboxylate?
The IUPAC name of methyl 2,6-dihydropyridine-1-carboxylate (CID 133082000) is methyl 2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for methyl 2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for methyl 2,6-dihydropyridine-1-carboxylate is COC(=O)N1CC=C=CC1.
What is the InChIKey of methyl 2,6-dihydropyridine-1-carboxylate?
The InChIKey is DNRUFKRKUPYKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-10-7(9)8-5-3-2-4-6-8/h3-4H,5-6H2,1H3.
What are the key properties of methyl 2,6-dihydropyridine-1-carboxylate?
methyl 2,6-dihydropyridine-1-carboxylate has a molecular weight of 139.15 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 133082000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).