1-(3-bromo-5-methyl-4-pyridinyl)ethanone

C8H8BrNO — CID 84680118

IUPAC1-(3-bromo-5-methyl-4-pyridinyl)ethanone
SMILESCC(=O)c1c(C)cncc1Br
InChIInChI=1S/C8H8BrNO/c1-5-3-10-4-7(9)8(5)6(2)11/h3-4H,1-2H3
InChIKeyRHNSPKVUVMQSOF-UHFFFAOYSA-N
MW214.06 g/mol
LogP2.36
Rot. Bonds1

About 1-(3-bromo-5-methyl-4-pyridinyl)ethanone

1-(3-bromo-5-methyl-4-pyridinyl)ethanone (PubChem CID 84680118) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is 1-(3-bromo-5-methyl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-methyl-4-pyridinyl)ethanone
PubChem CID84680118
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name1-(3-bromo-5-methyl-4-pyridinyl)ethanone
SMILESCC(=O)c1c(C)cncc1Br
InChIInChI=1S/C8H8BrNO/c1-5-3-10-4-7(9)8(5)6(2)11/h3-4H,1-2H3
InChIKeyRHNSPKVUVMQSOF-UHFFFAOYSA-N
XLogP2.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(ethylideneamino)-5-methyl-4-pyridinyl]ethanone
CID 153345113
1-(2-bromo-4-hydroxy-6-methylphenyl)ethanone
CID 131623551
1-(2-bromo-4-chloro-6-methylphenyl)ethanone
CID 131308865
1-(2-bromo-4-fluoro-6-methylphenyl)ethanone
CID 53402494
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
3-ethenyl-5-methylpyridine-4-carboxylic acid
CID 74888995
N-(3-bromo-5-methyl-4-pyridinyl)-2-chloroacetamide
CID 15087754
ethyl 3-bromo-5-fluoropyridine-4-carboxylate
CID 46311470
1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 131313188
propan-2-yl 3,5-dimethylpyridine-4-carboxylate
CID 177327214
3-bromo-5-methylpyridine;methyl formate
CID 174794346
ethyl 3-methoxy-5-methylpyridine-4-carboxylate
CID 171030458

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methyl-4-pyridinyl)ethanone?
The IUPAC name of 1-(3-bromo-5-methyl-4-pyridinyl)ethanone (CID 84680118) is 1-(3-bromo-5-methyl-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-methyl-4-pyridinyl)ethanone?
The canonical SMILES for 1-(3-bromo-5-methyl-4-pyridinyl)ethanone is CC(=O)c1c(C)cncc1Br.
What is the InChIKey of 1-(3-bromo-5-methyl-4-pyridinyl)ethanone?
The InChIKey is RHNSPKVUVMQSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO/c1-5-3-10-4-7(9)8(5)6(2)11/h3-4H,1-2H3.
What are the key properties of 1-(3-bromo-5-methyl-4-pyridinyl)ethanone?
1-(3-bromo-5-methyl-4-pyridinyl)ethanone has a molecular weight of 214.06 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methyl-4-pyridinyl)ethanone is sourced from PubChem (CID 84680118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).