2-acetyl-6-bromo-4-nitrobenzonitrile

C9H5BrN2O3 — CID 171009606

IUPAC2-acetyl-6-bromo-4-nitrobenzonitrile
SMILESCC(=O)c1cc([N+](=O)[O-])cc(Br)c1C#N
InChIInChI=1S/C9H5BrN2O3/c1-5(13)7-2-6(12(14)15)3-9(10)8(7)4-11/h2-3H,1H3
InChIKeyUBKXUAKJEAOITD-UHFFFAOYSA-N
MW269.05 g/mol
LogP2.43
Rot. Bonds2

About 2-acetyl-6-bromo-4-nitrobenzonitrile

2-acetyl-6-bromo-4-nitrobenzonitrile (PubChem CID 171009606) has the molecular formula C9H5BrN2O3 and a molecular weight of 269.05 g/mol. Its IUPAC name is 2-acetyl-6-bromo-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-acetyl-6-bromo-4-nitrobenzonitrile
PubChem CID171009606
Molecular FormulaC9H5BrN2O3
Molecular Weight269.05 g/mol
Exact Mass267.95
IUPAC Name2-acetyl-6-bromo-4-nitrobenzonitrile
SMILESCC(=O)c1cc([N+](=O)[O-])cc(Br)c1C#N
InChIInChI=1S/C9H5BrN2O3/c1-5(13)7-2-6(12(14)15)3-9(10)8(7)4-11/h2-3H,1H3
InChIKeyUBKXUAKJEAOITD-UHFFFAOYSA-N
XLogP2.43
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 52.43
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

2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593
2-cyano-3-methyl-5-nitrobenzamide
CID 171028348
3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile
CID 171031506
1-(2-bromo-3-iodo-5-nitrophenyl)ethanone
CID 131364205
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752
2-acetyl-4-ethoxy-6-nitrobenzonitrile
CID 171031047
1-[2-(2-bromophenoxy)-5-nitrophenyl]ethanone
CID 62871575
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-bromo-4-nitrobenzonitrile?
The IUPAC name of 2-acetyl-6-bromo-4-nitrobenzonitrile (CID 171009606) is 2-acetyl-6-bromo-4-nitrobenzonitrile.
What is the SMILES notation for 2-acetyl-6-bromo-4-nitrobenzonitrile?
The canonical SMILES for 2-acetyl-6-bromo-4-nitrobenzonitrile is CC(=O)c1cc([N+](=O)[O-])cc(Br)c1C#N.
What is the InChIKey of 2-acetyl-6-bromo-4-nitrobenzonitrile?
The InChIKey is UBKXUAKJEAOITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O3/c1-5(13)7-2-6(12(14)15)3-9(10)8(7)4-11/h2-3H,1H3.
What are the key properties of 2-acetyl-6-bromo-4-nitrobenzonitrile?
2-acetyl-6-bromo-4-nitrobenzonitrile has a molecular weight of 269.05 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-bromo-4-nitrobenzonitrile is sourced from PubChem (CID 171009606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).