1-bromo-2-nitrobenzene;propan-2-one

C9H10BrNO3 — CID 46911798

IUPAC1-bromo-2-nitrobenzene;propan-2-one
SMILESCC(C)=O.O=[N+]([O-])c1ccccc1Br
InChIInChI=1S/C6H4BrNO2.C3H6O/c7-5-3-1-2-4-6(5)8(9)10;1-3(2)4/h1-4H;1-2H3
InChIKeyGZNPYFWESLUNNA-UHFFFAOYSA-N
MW260.09 g/mol
LogP2.95
Rot. Bonds1

About 1-bromo-2-nitrobenzene;propan-2-one

1-bromo-2-nitrobenzene;propan-2-one (PubChem CID 46911798) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;propan-2-one.

Molecular Properties

Compound Name1-bromo-2-nitrobenzene;propan-2-one
PubChem CID46911798
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name1-bromo-2-nitrobenzene;propan-2-one
SMILESCC(C)=O.O=[N+]([O-])c1ccccc1Br
InChIInChI=1S/C6H4BrNO2.C3H6O/c7-5-3-1-2-4-6(5)8(9)10;1-3(2)4/h1-4H;1-2H3
InChIKeyGZNPYFWESLUNNA-UHFFFAOYSA-N
XLogP2.95
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 52.95
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

1-bromo-2-nitrobenzene;ethane
CID 91072043
1-bromo-2-nitrobenzene
CID 158366116
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611
methanol;2-nitrophenol
CID 157303764
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
2-bromophenol;propan-2-one
CID 157131819
1-hydroxyselanyl-2-nitrobenzene
CID 15565401
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;propan-2-one?
The IUPAC name of 1-bromo-2-nitrobenzene;propan-2-one (CID 46911798) is 1-bromo-2-nitrobenzene;propan-2-one.
What is the SMILES notation for 1-bromo-2-nitrobenzene;propan-2-one?
The canonical SMILES for 1-bromo-2-nitrobenzene;propan-2-one is CC(C)=O.O=[N+]([O-])c1ccccc1Br.
What is the InChIKey of 1-bromo-2-nitrobenzene;propan-2-one?
The InChIKey is GZNPYFWESLUNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO2.C3H6O/c7-5-3-1-2-4-6(5)8(9)10;1-3(2)4/h1-4H;1-2H3.
What are the key properties of 1-bromo-2-nitrobenzene;propan-2-one?
1-bromo-2-nitrobenzene;propan-2-one has a molecular weight of 260.09 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitrobenzene;propan-2-one is sourced from PubChem (CID 46911798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).