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

C7H11NO2 — CID 12575840

IUPACmethyl 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=CCC1
InChIInChI=1S/C7H11NO2/c1-10-7(9)8-5-3-2-4-6-8/h2-3H,4-6H2,1H3
InChIKeyIKQXLNBIIUPVHY-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.01
Rot. Bonds

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

methyl 3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 12575840) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl 3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID12575840
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=CCC1
InChIInChI=1S/C7H11NO2/c1-10-7(9)8-5-3-2-4-6-8/h2-3H,4-6H2,1H3
InChIKeyIKQXLNBIIUPVHY-UHFFFAOYSA-N
XLogP1.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 3,6-dihydro-2H-pyridine-1-carboxylate (CID 12575840) is methyl 3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC=CCC1.
What is the InChIKey of methyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IKQXLNBIIUPVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-10-7(9)8-5-3-2-4-6-8/h2-3H,4-6H2,1H3.
What are the key properties of methyl 3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 141.17 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 12575840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).