2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride

C8H9BrClNO — CID 86636889

IUPAC2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride
SMILESCc1ccncc1C(=O)CBr.Cl
InChIInChI=1S/C8H8BrNO.ClH/c1-6-2-3-10-5-7(6)8(11)4-9;/h2-3,5H,4H2,1H3;1H
InChIKeySHMZDSPHAFCLCE-UHFFFAOYSA-N
MW250.52 g/mol
LogP2.39
Rot. Bonds2

About 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride

2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride (PubChem CID 86636889) has the molecular formula C8H9BrClNO and a molecular weight of 250.52 g/mol. Its IUPAC name is 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride
PubChem CID86636889
Molecular FormulaC8H9BrClNO
Molecular Weight250.52 g/mol
Exact Mass248.96
IUPAC Name2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride
SMILESCc1ccncc1C(=O)CBr.Cl
InChIInChI=1S/C8H8BrNO.ClH/c1-6-2-3-10-5-7(6)8(11)4-9;/h2-3,5H,4H2,1H3;1H
InChIKeySHMZDSPHAFCLCE-UHFFFAOYSA-N
XLogP2.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-1-(4-methyl-3-pyridinyl)ethanone
CID 79078017
4-hydroxy-1-(4-methyl-3-pyridinyl)butan-1-one
CID 106677539
4-methylpyridine-3-carbonyl chloride
CID 22386188
3-cyclopropyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 114877328
4-amino-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one
CID 116596719
1-(4-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114877397
1-(4-methyl-3-pyridinyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105113419
2-(4-bromothiophen-2-yl)-1-(4-methyl-3-pyridinyl)ethanone
CID 114877646
2-fluoro-2-methyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 130562265
3-(2-methylphenyl)-1-(4-methyl-3-pyridinyl)propan-1-one
CID 105113496
methyl 4-methylpyridine-3-carboxylate
CID 10877301
3-(ethylamino)-1-(4-methyl-3-pyridinyl)butan-1-one
CID 116566853

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride?
The IUPAC name of 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride (CID 86636889) is 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride.
What is the SMILES notation for 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride?
The canonical SMILES for 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride is Cc1ccncc1C(=O)CBr.Cl.
What is the InChIKey of 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride?
The InChIKey is SHMZDSPHAFCLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO.ClH/c1-6-2-3-10-5-7(6)8(11)4-9;/h2-3,5H,4H2,1H3;1H.
What are the key properties of 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride?
2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride has a molecular weight of 250.52 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride is sourced from PubChem (CID 86636889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).