4-(3-bromo-2-pyridinyl)butan-2-one

C9H10BrNO — CID 130575763

IUPAC4-(3-bromo-2-pyridinyl)butan-2-one
SMILESCC(=O)CCc1ncccc1Br
InChIInChI=1S/C9H10BrNO/c1-7(12)4-5-9-8(10)3-2-6-11-9/h2-3,6H,4-5H2,1H3
InChIKeyXHDPPGUAZBQHFM-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.37
Rot. Bonds3

About 4-(3-bromo-2-pyridinyl)butan-2-one

4-(3-bromo-2-pyridinyl)butan-2-one (PubChem CID 130575763) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 4-(3-bromo-2-pyridinyl)butan-2-one.

Molecular Properties

Compound Name4-(3-bromo-2-pyridinyl)butan-2-one
PubChem CID130575763
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name4-(3-bromo-2-pyridinyl)butan-2-one
SMILESCC(=O)CCc1ncccc1Br
InChIInChI=1S/C9H10BrNO/c1-7(12)4-5-9-8(10)3-2-6-11-9/h2-3,6H,4-5H2,1H3
InChIKeyXHDPPGUAZBQHFM-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(3-bromo-2-pyridinyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-bromo-2-pyridinyl)butan-2-ol
CID 130576069
N-[2-(3-bromo-2-pyridinyl)ethyl]prop-2-enamide
CID 166428557
2-amino-3-(3-bromo-2-pyridinyl)propanamide
CID 130575756
3-bromo-N-(2-oxopropyl)pyridine-2-carboxamide
CID 107517564
3-(3-methyl-2-pyridinyl)propanamide
CID 20592751
3-bromo-2-[(4-chloropiperidin-1-yl)methyl]pyridine
CID 130576197
[[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid
CID 158417465
3-bromo-2-(2-pyrrolidin-1-ylethyl)pyridine
CID 83919940
1-(3-fluoro-2-pyridinyl)propan-2-one
CID 63198717
4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one
CID 116880935
4-([1,3]oxazolo[4,5-b]pyridin-2-yl)butan-2-one
CID 83859254
3-bromo-2-(2-chloropentyl)pyridine
CID 63203121

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-pyridinyl)butan-2-one?
The IUPAC name of 4-(3-bromo-2-pyridinyl)butan-2-one (CID 130575763) is 4-(3-bromo-2-pyridinyl)butan-2-one.
What is the SMILES notation for 4-(3-bromo-2-pyridinyl)butan-2-one?
The canonical SMILES for 4-(3-bromo-2-pyridinyl)butan-2-one is CC(=O)CCc1ncccc1Br.
What is the InChIKey of 4-(3-bromo-2-pyridinyl)butan-2-one?
The InChIKey is XHDPPGUAZBQHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-7(12)4-5-9-8(10)3-2-6-11-9/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(3-bromo-2-pyridinyl)butan-2-one?
4-(3-bromo-2-pyridinyl)butan-2-one has a molecular weight of 228.09 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-pyridinyl)butan-2-one is sourced from PubChem (CID 130575763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).