[1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate

C10H10BrNO3 — CID 166122389

IUPAC[1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(Br)C(=O)c1ccnc(C)c1
InChIInChI=1S/C10H10BrNO3/c1-6-5-8(3-4-12-6)9(14)10(11)15-7(2)13/h3-5,10H,1-2H3
InChIKeyYCKOEEGFNLECOO-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.86
Rot. Bonds3

About [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate

[1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate (PubChem CID 166122389) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate
PubChem CID166122389
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name[1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(Br)C(=O)c1ccnc(C)c1
InChIInChI=1S/C10H10BrNO3/c1-6-5-8(3-4-12-6)9(14)10(11)15-7(2)13/h3-5,10H,1-2H3
InChIKeyYCKOEEGFNLECOO-UHFFFAOYSA-N
XLogP1.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone
CID 142578103
methanol;2-methyl-4-prop-1-en-2-ylpyridine
CID 165117502
ethane;2-methyl-4-prop-1-en-2-ylpyridine
CID 166484279
(2-methyl-4-pyridinyl)-phenylmethanone
CID 12913274
N,2-dimethylpyridine-4-carboxamide;ethane
CID 143416894
methyl 2-[(2-methylpyridine-4-carbonyl)amino]propanoate
CID 106753807
(2-methyl-4-pyridinyl)-pyridin-3-ylmethanone
CID 106754556
N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide
CID 106244762
N-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]-2-methylpyridine-4-carboxamide
CID 106753495
N-[(2R)-1-hydroxybutan-2-yl]-2-methylpyridine-4-carboxamide
CID 106753467
N-(butan-2-ylideneamino)-2-methylpyridine-4-carboxamide
CID 74329809
2-methyl-N-(2-methylpropylideneamino)pyridine-4-carboxamide
CID 74935568

Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate?
The IUPAC name of [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate (CID 166122389) is [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate.
What is the SMILES notation for [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate?
The canonical SMILES for [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate is CC(=O)OC(Br)C(=O)c1ccnc(C)c1.
What is the InChIKey of [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate?
The InChIKey is YCKOEEGFNLECOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-6-5-8(3-4-12-6)9(14)10(11)15-7(2)13/h3-5,10H,1-2H3.
What are the key properties of [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate?
[1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate has a molecular weight of 272.10 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(2-methyl-4-pyridinyl)-2-oxoethyl] acetate is sourced from PubChem (CID 166122389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).