2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C10H16BrNO2 — CID 107905856

IUPAC2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOCC1=CCN(C(=O)C(C)Br)CC1
InChIInChI=1S/C10H16BrNO2/c1-8(11)10(13)12-5-3-9(4-6-12)7-14-2/h3,8H,4-7H2,1-2H3
InChIKeyQGCCTKHDCWGTJK-UHFFFAOYSA-N
MW262.15 g/mol
LogP1.57
Rot. Bonds3

About 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 107905856) has the molecular formula C10H16BrNO2 and a molecular weight of 262.15 g/mol. Its IUPAC name is 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID107905856
Molecular FormulaC10H16BrNO2
Molecular Weight262.15 g/mol
Exact Mass261.04
IUPAC Name2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOCC1=CCN(C(=O)C(C)Br)CC1
InChIInChI=1S/C10H16BrNO2/c1-8(11)10(13)12-5-3-9(4-6-12)7-14-2/h3,8H,4-7H2,1-2H3
InChIKeyQGCCTKHDCWGTJK-UHFFFAOYSA-N
XLogP1.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114409760
2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107036253
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 104921259
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921275
4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401798
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107036252
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenylpropan-1-one
CID 104921262
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 114409811
[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106981333
N-tert-butyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401800
6-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylhexan-1-one
CID 114409615

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 107905856) is 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is COCC1=CCN(C(=O)C(C)Br)CC1.
What is the InChIKey of 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is QGCCTKHDCWGTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2/c1-8(11)10(13)12-5-3-9(4-6-12)7-14-2/h3,8H,4-7H2,1-2H3.
What are the key properties of 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 262.15 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 107905856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).