azane;2-bromo-1-(3-nitrophenyl)ethanone

C8H9BrN2O3 — CID 162313108

IUPACazane;2-bromo-1-(3-nitrophenyl)ethanone
SMILESN.O=C(CBr)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6BrNO3.H3N/c9-5-8(11)6-2-1-3-7(4-6)10(12)13;/h1-4H,5H2;1H3
InChIKeyNXLOYGSZTUKGJE-UHFFFAOYSA-N
MW261.08 g/mol
LogP2.33
Rot. Bonds3

About azane;2-bromo-1-(3-nitrophenyl)ethanone

azane;2-bromo-1-(3-nitrophenyl)ethanone (PubChem CID 162313108) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.08 g/mol. Its IUPAC name is azane;2-bromo-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Nameazane;2-bromo-1-(3-nitrophenyl)ethanone
PubChem CID162313108
Molecular FormulaC8H9BrN2O3
Molecular Weight261.08 g/mol
Exact Mass259.98
IUPAC Nameazane;2-bromo-1-(3-nitrophenyl)ethanone
SMILESN.O=C(CBr)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6BrNO3.H3N/c9-5-8(11)6-2-1-3-7(4-6)10(12)13;/h1-4H,5H2;1H3
InChIKeyNXLOYGSZTUKGJE-UHFFFAOYSA-N
XLogP2.33
TPSA95.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.08
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
3-nitrobenzoyl iodide
CID 87511250
1-(3-nitrophenyl)hexan-1-one
CID 12026868
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354

Frequently Asked Questions

What is the IUPAC name of azane;2-bromo-1-(3-nitrophenyl)ethanone?
The IUPAC name of azane;2-bromo-1-(3-nitrophenyl)ethanone (CID 162313108) is azane;2-bromo-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for azane;2-bromo-1-(3-nitrophenyl)ethanone?
The canonical SMILES for azane;2-bromo-1-(3-nitrophenyl)ethanone is N.O=C(CBr)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of azane;2-bromo-1-(3-nitrophenyl)ethanone?
The InChIKey is NXLOYGSZTUKGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO3.H3N/c9-5-8(11)6-2-1-3-7(4-6)10(12)13;/h1-4H,5H2;1H3.
What are the key properties of azane;2-bromo-1-(3-nitrophenyl)ethanone?
azane;2-bromo-1-(3-nitrophenyl)ethanone has a molecular weight of 261.08 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-bromo-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 162313108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).