2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

C10H16BrNO — CID 114408480

IUPAC2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H16BrNO/c1-3-9(11)10(13)12-6-4-8(2)5-7-12/h4,9H,3,5-7H2,1-2H3
InChIKeyGKDFCBAQSKHQDG-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.34
Rot. Bonds2

About 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 114408480) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID114408480
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Name2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H16BrNO/c1-3-9(11)10(13)12-6-4-8(2)5-7-12/h4,9H,3,5-7H2,1-2H3
InChIKeyGKDFCBAQSKHQDG-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.34
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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Related Compounds

(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 93494250
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 107146692
2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409422
2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409539
(2R)-2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 104921234
ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
CID 114382905
2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pent-4-en-1-one
CID 114409263
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225
1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
CID 62856622
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921230
ethane;4-methyl-N,N-di(propan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145380354

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 114408480) is 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is CCC(Br)C(=O)N1CC=C(C)CC1.
What is the InChIKey of 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is GKDFCBAQSKHQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO/c1-3-9(11)10(13)12-6-4-8(2)5-7-12/h4,9H,3,5-7H2,1-2H3.
What are the key properties of 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 246.15 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 114408480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).