methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate

C13H15NO2 — CID 91586710

IUPACmethyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CC=CCC2)c1
InChIInChI=1S/C13H15NO2/c1-16-13(15)11-6-5-7-12(10-11)14-8-3-2-4-9-14/h2-3,5-7,10H,4,8-9H2,1H3
InChIKeyQXXMCHDTPMEFHW-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.24
Rot. Bonds2

About methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate

methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate (PubChem CID 91586710) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
PubChem CID91586710
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CC=CCC2)c1
InChIInChI=1S/C13H15NO2/c1-16-13(15)11-6-5-7-12(10-11)14-8-3-2-4-9-14/h2-3,5-7,10H,4,8-9H2,1H3
InChIKeyQXXMCHDTPMEFHW-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate?
The IUPAC name of methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate (CID 91586710) is methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate?
The canonical SMILES for methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate is COC(=O)c1cccc(N2CC=CCC2)c1.
What is the InChIKey of methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate?
The InChIKey is QXXMCHDTPMEFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-16-13(15)11-6-5-7-12(10-11)14-8-3-2-4-9-14/h2-3,5-7,10H,4,8-9H2,1H3.
What are the key properties of methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate?
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate has a molecular weight of 217.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate is sourced from PubChem (CID 91586710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).