3-bromo-4-nitrobutan-2-one

C4H6BrNO3 — CID 10012895

IUPAC3-bromo-4-nitrobutan-2-one
SMILESCC(=O)C(Br)C[N+](=O)[O-]
InChIInChI=1S/C4H6BrNO3/c1-3(7)4(5)2-6(8)9/h4H,2H2,1H3
InChIKeyGDYIHMDLPVGOFB-UHFFFAOYSA-N
MW196.00 g/mol
LogP0.62
Rot. Bonds3

About 3-bromo-4-nitrobutan-2-one

3-bromo-4-nitrobutan-2-one (PubChem CID 10012895) has the molecular formula C4H6BrNO3 and a molecular weight of 196.00 g/mol. Its IUPAC name is 3-bromo-4-nitrobutan-2-one.

Molecular Properties

Compound Name3-bromo-4-nitrobutan-2-one
PubChem CID10012895
Molecular FormulaC4H6BrNO3
Molecular Weight196.00 g/mol
Exact Mass194.95
IUPAC Name3-bromo-4-nitrobutan-2-one
SMILESCC(=O)C(Br)C[N+](=O)[O-]
InChIInChI=1S/C4H6BrNO3/c1-3(7)4(5)2-6(8)9/h4H,2H2,1H3
InChIKeyGDYIHMDLPVGOFB-UHFFFAOYSA-N
XLogP0.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.00
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
CID 102494136
nitro 2-(nitromethyl)butanoate
CID 91482682
1-nitrobutan-2-amine
CID 22561429
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one
CID 102045879
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
(2-bromo-3-oxobutyl) acetate
CID 71378394
(2,3-dimethyl-4-nitrobutanoyl)azanide;[(Z)-2-methylbut-2-enoyl]azanide;sulfane;tungsten
CID 167569594
N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide
CID 90327000
ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate
CID 122657094
(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid
CID 11095181

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitrobutan-2-one?
The IUPAC name of 3-bromo-4-nitrobutan-2-one (CID 10012895) is 3-bromo-4-nitrobutan-2-one.
What is the SMILES notation for 3-bromo-4-nitrobutan-2-one?
The canonical SMILES for 3-bromo-4-nitrobutan-2-one is CC(=O)C(Br)C[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-nitrobutan-2-one?
The InChIKey is GDYIHMDLPVGOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrNO3/c1-3(7)4(5)2-6(8)9/h4H,2H2,1H3.
What are the key properties of 3-bromo-4-nitrobutan-2-one?
3-bromo-4-nitrobutan-2-one has a molecular weight of 196.00 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitrobutan-2-one is sourced from PubChem (CID 10012895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).