1-(2-bromo-3-pyridinyl)butan-1-one

C9H10BrNO — CID 14343356

IUPAC1-(2-bromo-3-pyridinyl)butan-1-one
SMILESCCCC(=O)c1cccnc1Br
InChIInChI=1S/C9H10BrNO/c1-2-4-8(12)7-5-3-6-11-9(7)10/h3,5-6H,2,4H2,1H3
InChIKeyQNQKYAYGQQZTAC-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.83
Rot. Bonds3

About 1-(2-bromo-3-pyridinyl)butan-1-one

1-(2-bromo-3-pyridinyl)butan-1-one (PubChem CID 14343356) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 1-(2-bromo-3-pyridinyl)butan-1-one.

Molecular Properties

Compound Name1-(2-bromo-3-pyridinyl)butan-1-one
PubChem CID14343356
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name1-(2-bromo-3-pyridinyl)butan-1-one
SMILESCCCC(=O)c1cccnc1Br
InChIInChI=1S/C9H10BrNO/c1-2-4-8(12)7-5-3-6-11-9(7)10/h3,5-6H,2,4H2,1H3
InChIKeyQNQKYAYGQQZTAC-UHFFFAOYSA-N
XLogP2.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(methylamino)-3-pyridinyl]butan-1-one
CID 59932550
1-(2-methyl-3-pyridinyl)hexan-1-one
CID 105087719
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
2-bromo-N-pentan-3-ylpyridine-3-carboxamide
CID 103751829
2-[(2-butanoylbenzoyl)amino]pyridine-3-carboxamide
CID 134870273
2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 88634155
1-(2-methyl-3-pyridinyl)propan-1-one
CID 67478266
1-quinolin-5-ylhexan-1-one
CID 115789824
4-(2-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 82402283
2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754870
2-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-propylpyridine-3-carboxamide
CID 103752570
2-bromo-N-[3-(methylamino)-3-oxopropyl]pyridine-3-carboxamide
CID 103754952

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-pyridinyl)butan-1-one?
The IUPAC name of 1-(2-bromo-3-pyridinyl)butan-1-one (CID 14343356) is 1-(2-bromo-3-pyridinyl)butan-1-one.
What is the SMILES notation for 1-(2-bromo-3-pyridinyl)butan-1-one?
The canonical SMILES for 1-(2-bromo-3-pyridinyl)butan-1-one is CCCC(=O)c1cccnc1Br.
What is the InChIKey of 1-(2-bromo-3-pyridinyl)butan-1-one?
The InChIKey is QNQKYAYGQQZTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-2-4-8(12)7-5-3-6-11-9(7)10/h3,5-6H,2,4H2,1H3.
What are the key properties of 1-(2-bromo-3-pyridinyl)butan-1-one?
1-(2-bromo-3-pyridinyl)butan-1-one has a molecular weight of 228.09 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-pyridinyl)butan-1-one is sourced from PubChem (CID 14343356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).