3-(5-bromo-2-nitrophenyl)pentan-2-one

C11H12BrNO3 — CID 65342230

IUPAC3-(5-bromo-2-nitrophenyl)pentan-2-one
SMILESCCC(C(C)=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO3/c1-3-9(7(2)14)10-6-8(12)4-5-11(10)13(15)16/h4-6,9H,3H2,1-2H3
InChIKeyLJJQADRNYOOYIC-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.44
Rot. Bonds4

About 3-(5-bromo-2-nitrophenyl)pentan-2-one

3-(5-bromo-2-nitrophenyl)pentan-2-one (PubChem CID 65342230) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-(5-bromo-2-nitrophenyl)pentan-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-nitrophenyl)pentan-2-one
PubChem CID65342230
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name3-(5-bromo-2-nitrophenyl)pentan-2-one
SMILESCCC(C(C)=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO3/c1-3-9(7(2)14)10-6-8(12)4-5-11(10)13(15)16/h4-6,9H,3H2,1-2H3
InChIKeyLJJQADRNYOOYIC-UHFFFAOYSA-N
XLogP3.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one
CID 66112684
2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198
3-(3-nitro-4-pyridinyl)pentan-2-one
CID 63196616
3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 65342886
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
3-(3-nitro-2-pyridinyl)pentan-2-one
CID 63196316
3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
CID 115509946

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-nitrophenyl)pentan-2-one?
The IUPAC name of 3-(5-bromo-2-nitrophenyl)pentan-2-one (CID 65342230) is 3-(5-bromo-2-nitrophenyl)pentan-2-one.
What is the SMILES notation for 3-(5-bromo-2-nitrophenyl)pentan-2-one?
The canonical SMILES for 3-(5-bromo-2-nitrophenyl)pentan-2-one is CCC(C(C)=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-bromo-2-nitrophenyl)pentan-2-one?
The InChIKey is LJJQADRNYOOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-3-9(7(2)14)10-6-8(12)4-5-11(10)13(15)16/h4-6,9H,3H2,1-2H3.
What are the key properties of 3-(5-bromo-2-nitrophenyl)pentan-2-one?
3-(5-bromo-2-nitrophenyl)pentan-2-one has a molecular weight of 286.12 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-nitrophenyl)pentan-2-one is sourced from PubChem (CID 65342230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).