2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one

C9H10BrNO — CID 71428247

IUPAC2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one
SMILESCc1cccnc1C(=O)C(C)Br
InChIInChI=1S/C9H10BrNO/c1-6-4-3-5-11-8(6)9(12)7(2)10/h3-5,7H,1-2H3
InChIKeyUWFVDDSAKZCQAN-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.36
Rot. Bonds2

About 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one

2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one (PubChem CID 71428247) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one
PubChem CID71428247
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one
SMILESCc1cccnc1C(=O)C(C)Br
InChIInChI=1S/C9H10BrNO/c1-6-4-3-5-11-8(6)9(12)7(2)10/h3-5,7H,1-2H3
InChIKeyUWFVDDSAKZCQAN-UHFFFAOYSA-N
XLogP2.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.36
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

N-(1-aminoethyl)-3-methylpyridine-2-carboxamide
CID 173067121
3-methylpyridine-2-carboxylic acid;oxygen(2-);vanadium(4+)
CID 10058713
2-(3-methyl-2-pyridinyl)-2-oxoacetaldehyde
CID 130026238
N-(1-hydroxypropan-2-yl)-3-methylpyridine-2-carboxamide
CID 62341368
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
ethyl 2-(3-methyl-2-pyridinyl)-2-oxoacetate
CID 53419388
N-(1-bromo-4-methylpentan-2-yl)-3-methylpyridine-2-carboxamide
CID 114311647
(2R)-3-methyl-2-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 79011144
N-(4-hydroxybutan-2-yl)-3-methylpyridine-2-carboxamide
CID 115283439
N-(4-aminobutan-2-yl)-3-methylpyridine-2-carboxamide
CID 62340960
3-methyl-N-[2-methyl-3-(methylamino)propyl]pyridine-2-carboxamide
CID 81479287
(2S,3R)-3-hydroxy-2-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 94402027

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one?
The IUPAC name of 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one (CID 71428247) is 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one is Cc1cccnc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one?
The InChIKey is UWFVDDSAKZCQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-6-4-3-5-11-8(6)9(12)7(2)10/h3-5,7H,1-2H3.
What are the key properties of 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one?
2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one has a molecular weight of 228.09 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 71428247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).