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

C7H10BrNO — CID 114408452

IUPAC2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CBr)N1CC=CCC1
InChIInChI=1S/C7H10BrNO/c8-6-7(10)9-4-2-1-3-5-9/h1-2H,3-6H2
InChIKeyHXDMIDTVSOMXBC-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.17
Rot. Bonds1

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

2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 114408452) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID114408452
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CBr)N1CC=CCC1
InChIInChI=1S/C7H10BrNO/c8-6-7(10)9-4-2-1-3-5-9/h1-2H,3-6H2
InChIKeyHXDMIDTVSOMXBC-UHFFFAOYSA-N
XLogP1.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 114408452) is 2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone is O=C(CBr)N1CC=CCC1.
What is the InChIKey of 2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is HXDMIDTVSOMXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c8-6-7(10)9-4-2-1-3-5-9/h1-2H,3-6H2.
What are the key properties of 2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 204.07 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 114408452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).