3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one

C9H9BrN2O3 — CID 79524584

IUPAC3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one
SMILESCC(=O)C(C)c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H9BrN2O3/c1-5(6(2)13)9-8(10)3-7(4-11-9)12(14)15/h3-5H,1-2H3
InChIKeyYYBFHNIHEPXPEQ-UHFFFAOYSA-N
MW273.09 g/mol
LogP2.44
Rot. Bonds3

About 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one

3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one (PubChem CID 79524584) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one.

Molecular Properties

Compound Name3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one
PubChem CID79524584
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one
SMILESCC(=O)C(C)c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H9BrN2O3/c1-5(6(2)13)9-8(10)3-7(4-11-9)12(14)15/h3-5H,1-2H3
InChIKeyYYBFHNIHEPXPEQ-UHFFFAOYSA-N
XLogP2.44
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-3-nitro-2-pyridinyl)butan-2-one
CID 63196866
3-bromo-2-(difluoromethyl)-5-nitropyridine
CID 130095069
3-(3-bromo-5-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 79523548
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113415973
carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate
CID 159788400
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 79535149
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
CID 79523278
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
3-(bromomethyl)-2-(difluoromethyl)-5-nitropyridine
CID 130097890
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one?
The IUPAC name of 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one (CID 79524584) is 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one.
What is the SMILES notation for 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one?
The canonical SMILES for 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one is CC(=O)C(C)c1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one?
The InChIKey is YYBFHNIHEPXPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c1-5(6(2)13)9-8(10)3-7(4-11-9)12(14)15/h3-5H,1-2H3.
What are the key properties of 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one?
3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one has a molecular weight of 273.09 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-nitro-2-pyridinyl)butan-2-one is sourced from PubChem (CID 79524584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).