1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone

C13H16N2O — CID 114410234

IUPAC1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(N2CC=C(C)CC2)cn1
InChIInChI=1S/C13H16N2O/c1-10-5-7-15(8-6-10)12-3-4-13(11(2)16)14-9-12/h3-5,9H,6-8H2,1-2H3
InChIKeySMOGMJJCJSFUGI-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.44
Rot. Bonds2

About 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone

1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone (PubChem CID 114410234) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone
PubChem CID114410234
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(N2CC=C(C)CC2)cn1
InChIInChI=1S/C13H16N2O/c1-10-5-7-15(8-6-10)12-3-4-13(11(2)16)14-9-12/h3-5,9H,6-8H2,1-2H3
InChIKeySMOGMJJCJSFUGI-UHFFFAOYSA-N
XLogP2.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.44
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 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone (CID 114410234) is 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone is CC(=O)c1ccc(N2CC=C(C)CC2)cn1.
What is the InChIKey of 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone?
The InChIKey is SMOGMJJCJSFUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-5-7-15(8-6-10)12-3-4-13(11(2)16)14-9-12/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone?
1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone has a molecular weight of 216.28 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 114410234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).