2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one

C12H16BrNO2 — CID 167489531

IUPAC2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one
SMILESCOc1ccc(C(=O)C(Br)CC(C)C)cn1
InChIInChI=1S/C12H16BrNO2/c1-8(2)6-10(13)12(15)9-4-5-11(16-3)14-7-9/h4-5,7-8,10H,6H2,1-3H3
InChIKeyDOVUWRICYCURTQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.08
Rot. Bonds5

About 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one

2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one (PubChem CID 167489531) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one
PubChem CID167489531
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one
SMILESCOc1ccc(C(=O)C(Br)CC(C)C)cn1
InChIInChI=1S/C12H16BrNO2/c1-8(2)6-10(13)12(15)9-4-5-11(16-3)14-7-9/h4-5,7-8,10H,6H2,1-3H3
InChIKeyDOVUWRICYCURTQ-UHFFFAOYSA-N
XLogP3.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-chlorophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
CID 66699491
6-methoxypyridine-3-carboxylate
CID 7060527
ethane;1-(6-methoxy-3-pyridinyl)ethanone
CID 142833845
2-bromo-N-(6-methoxy-3-pyridinyl)propanamide
CID 107902789
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)pyridine-3-carboxamide
CID 102914743
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40752744
N-(2-amino-2-oxoethoxy)-6-methoxypyridine-3-carboxamide
CID 112550755
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 18169821
N-[1-(4-fluorophenyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 134016008
N-[1-(4-bromophenyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 47124570
[2-(diethylamino)-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 55443956
N-(2-ethylbutyl)-6-methoxypyridine-3-carboxamide
CID 113232040

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one?
The IUPAC name of 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one (CID 167489531) is 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one.
What is the SMILES notation for 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one?
The canonical SMILES for 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one is COc1ccc(C(=O)C(Br)CC(C)C)cn1.
What is the InChIKey of 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one?
The InChIKey is DOVUWRICYCURTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(2)6-10(13)12(15)9-4-5-11(16-3)14-7-9/h4-5,7-8,10H,6H2,1-3H3.
What are the key properties of 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one?
2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one has a molecular weight of 286.17 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one is sourced from PubChem (CID 167489531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).