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

C8H13NO2 — CID 115969979

IUPAC1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CC=CCC1
InChIInChI=1S/C8H13NO2/c1-11-7-8(10)9-5-3-2-4-6-9/h2-3H,4-7H2,1H3
InChIKeyGBDJRXZLOIFCPF-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.42
Rot. Bonds2

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

1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone (PubChem CID 115969979) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
PubChem CID115969979
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CC=CCC1
InChIInChI=1S/C8H13NO2/c1-11-7-8(10)9-5-3-2-4-6-9/h2-3H,4-7H2,1H3
InChIKeyGBDJRXZLOIFCPF-UHFFFAOYSA-N
XLogP0.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.42
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 1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone (CID 115969979) is 1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone is COCC(=O)N1CC=CCC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
The InChIKey is GBDJRXZLOIFCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-7-8(10)9-5-3-2-4-6-9/h2-3H,4-7H2,1H3.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone has a molecular weight of 155.20 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone is sourced from PubChem (CID 115969979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).