4-acetyl-3-bromo-2-iodobenzonitrile

C9H5BrINO — CID 171005017

IUPAC4-acetyl-3-bromo-2-iodobenzonitrile
SMILESCC(=O)c1ccc(C#N)c(I)c1Br
InChIInChI=1S/C9H5BrINO/c1-5(13)7-3-2-6(4-12)9(11)8(7)10/h2-3H,1H3
InChIKeyZWAPCGUGYUZKKG-UHFFFAOYSA-N
MW349.95 g/mol
LogP3.13
Rot. Bonds1

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

4-acetyl-3-bromo-2-iodobenzonitrile (PubChem CID 171005017) has the molecular formula C9H5BrINO and a molecular weight of 349.95 g/mol. Its IUPAC name is 4-acetyl-3-bromo-2-iodobenzonitrile.

Molecular Properties

Compound Name4-acetyl-3-bromo-2-iodobenzonitrile
PubChem CID171005017
Molecular FormulaC9H5BrINO
Molecular Weight349.95 g/mol
Exact Mass348.86
IUPAC Name4-acetyl-3-bromo-2-iodobenzonitrile
SMILESCC(=O)c1ccc(C#N)c(I)c1Br
InChIInChI=1S/C9H5BrINO/c1-5(13)7-3-2-6(4-12)9(11)8(7)10/h2-3H,1H3
InChIKeyZWAPCGUGYUZKKG-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

4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
3-acetyl-2-bromo-4-iodobenzonitrile
CID 171004970
3-acetyl-2-bromo-5-iodobenzonitrile
CID 171004910
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
3-acetyl-2,4-dibromobenzonitrile
CID 171007444
4-cyano-3-iodo-2-methoxybenzoic acid
CID 130775244
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
methyl 4-cyano-3-iodo-2-methylbenzoate
CID 131168135
3-acetyl-6-hydroxy-2-iodobenzonitrile
CID 171020129
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
4-acetyl-3-amino-2-hydroxybenzonitrile
CID 171012109

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-bromo-2-iodobenzonitrile?
The IUPAC name of 4-acetyl-3-bromo-2-iodobenzonitrile (CID 171005017) is 4-acetyl-3-bromo-2-iodobenzonitrile.
What is the SMILES notation for 4-acetyl-3-bromo-2-iodobenzonitrile?
The canonical SMILES for 4-acetyl-3-bromo-2-iodobenzonitrile is CC(=O)c1ccc(C#N)c(I)c1Br.
What is the InChIKey of 4-acetyl-3-bromo-2-iodobenzonitrile?
The InChIKey is ZWAPCGUGYUZKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrINO/c1-5(13)7-3-2-6(4-12)9(11)8(7)10/h2-3H,1H3.
What are the key properties of 4-acetyl-3-bromo-2-iodobenzonitrile?
4-acetyl-3-bromo-2-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 4-acetyl-3-bromo-2-iodobenzonitrile is sourced from PubChem (CID 171005017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).