1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one

C9H8BrNO — CID 131048944

IUPAC1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccncc1Br
InChIInChI=1S/C9H8BrNO/c1-6(2)9(12)7-3-4-11-5-8(7)10/h3-5H,1H2,2H3
InChIKeyHAXNNAISRREEDT-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.60
Rot. Bonds2

About 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one

1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one (PubChem CID 131048944) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one
PubChem CID131048944
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccncc1Br
InChIInChI=1S/C9H8BrNO/c1-6(2)9(12)7-3-4-11-5-8(7)10/h3-5H,1H2,2H3
InChIKeyHAXNNAISRREEDT-UHFFFAOYSA-N
XLogP2.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-bromopyridine-4-carboxamide;hydrochloride
CID 169006653
(3-bromo-4-pyridinyl)-phenylmethanone
CID 102419732
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromopyridine-4-carboxamide
CID 131186254
3-bromo-N-(2-fluorobenzoyl)pyridine-4-carboxamide
CID 132933318
3-bromo-N-(2-hydroxy-2-methylpropyl)pyridine-4-carboxamide
CID 131049000
(3-bromo-4-pyridinyl)-piperidin-1-ylmethanone
CID 130772047
2-methyl-1-pyrimidin-4-ylprop-2-en-1-one
CID 79189821
2-[(3-bromopyridine-4-carbonyl)-ethylamino]acetic acid
CID 120519712
2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile
CID 130544089
1-(6-bromoisoquinolin-5-yl)ethanone
CID 115046649
2-methyl-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 89097906
3-acetylpyridine-4-carboxylic acid
CID 19902844

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one (CID 131048944) is 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccncc1Br.
What is the InChIKey of 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one?
The InChIKey is HAXNNAISRREEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-6(2)9(12)7-3-4-11-5-8(7)10/h3-5H,1H2,2H3.
What are the key properties of 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one?
1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one has a molecular weight of 226.07 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 131048944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).