3-acetyl-2-bromo-4-iodobenzonitrile

C9H5BrINO — CID 171004970

IUPAC3-acetyl-2-bromo-4-iodobenzonitrile
SMILESCC(=O)c1c(I)ccc(C#N)c1Br
InChIInChI=1S/C9H5BrINO/c1-5(13)8-7(11)3-2-6(4-12)9(8)10/h2-3H,1H3
InChIKeyZOXPKWOOZQMXCY-UHFFFAOYSA-N
MW349.95 g/mol
LogP3.13
Rot. Bonds1

About 3-acetyl-2-bromo-4-iodobenzonitrile

3-acetyl-2-bromo-4-iodobenzonitrile (PubChem CID 171004970) has the molecular formula C9H5BrINO and a molecular weight of 349.95 g/mol. Its IUPAC name is 3-acetyl-2-bromo-4-iodobenzonitrile.

Molecular Properties

Compound Name3-acetyl-2-bromo-4-iodobenzonitrile
PubChem CID171004970
Molecular FormulaC9H5BrINO
Molecular Weight349.95 g/mol
Exact Mass348.86
IUPAC Name3-acetyl-2-bromo-4-iodobenzonitrile
SMILESCC(=O)c1c(I)ccc(C#N)c1Br
InChIInChI=1S/C9H5BrINO/c1-5(13)8-7(11)3-2-6(4-12)9(8)10/h2-3H,1H3
InChIKeyZOXPKWOOZQMXCY-UHFFFAOYSA-N
XLogP3.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.95
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2,4-dibromobenzonitrile
CID 171007444
2-acetyl-3-hydroxy-4-iodobenzonitrile
CID 171020060
1-(2-bromo-3-hydroxy-6-iodophenyl)ethanone
CID 131331326
4-acetyl-3-bromo-2-iodobenzonitrile
CID 171005017
2-bromo-3-cyano-6-methylbenzoic acid
CID 119006332
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
2-acetyl-5-amino-3-iodobenzonitrile
CID 171025353
1-(2-bromo-6-hydroxy-3-iodophenyl)ethanone
CID 131384005
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
methyl 3-cyano-2-hydroxy-6-iodobenzoate
CID 130893263
2-bromo-3-cyano-6-fluorobenzoic acid
CID 70873211

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-bromo-4-iodobenzonitrile?
The IUPAC name of 3-acetyl-2-bromo-4-iodobenzonitrile (CID 171004970) is 3-acetyl-2-bromo-4-iodobenzonitrile.
What is the SMILES notation for 3-acetyl-2-bromo-4-iodobenzonitrile?
The canonical SMILES for 3-acetyl-2-bromo-4-iodobenzonitrile is CC(=O)c1c(I)ccc(C#N)c1Br.
What is the InChIKey of 3-acetyl-2-bromo-4-iodobenzonitrile?
The InChIKey is ZOXPKWOOZQMXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrINO/c1-5(13)8-7(11)3-2-6(4-12)9(8)10/h2-3H,1H3.
What are the key properties of 3-acetyl-2-bromo-4-iodobenzonitrile?
3-acetyl-2-bromo-4-iodobenzonitrile has a molecular weight of 349.95 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-bromo-4-iodobenzonitrile is sourced from PubChem (CID 171004970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).