3-bromo-4-iodobenzonitrile

C7H3BrIN — CID 26598355

IUPAC3-bromo-4-iodobenzonitrile
SMILESN#Cc1ccc(I)c(Br)c1
InChIInChI=1S/C7H3BrIN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKeyCOMRZEYMBSUAGN-UHFFFAOYSA-N
MW307.92 g/mol
LogP2.93
Rot. Bonds

About 3-bromo-4-iodobenzonitrile

3-bromo-4-iodobenzonitrile (PubChem CID 26598355) has the molecular formula C7H3BrIN and a molecular weight of 307.92 g/mol. Its IUPAC name is 3-bromo-4-iodobenzonitrile.

Molecular Properties

Compound Name3-bromo-4-iodobenzonitrile
PubChem CID26598355
Molecular FormulaC7H3BrIN
Molecular Weight307.92 g/mol
Exact Mass306.85
IUPAC Name3-bromo-4-iodobenzonitrile
SMILESN#Cc1ccc(I)c(Br)c1
InChIInChI=1S/C7H3BrIN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKeyCOMRZEYMBSUAGN-UHFFFAOYSA-N
XLogP2.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.92
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-7-iodonaphthalene-2-carbonitrile
CID 67499909
3-fluoro-4-iodobenzonitrile
CID 24721521
2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile
CID 114262113
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
3-bromo-4-formylbenzonitrile
CID 20510518
3-iodo-4-sulfanylbenzonitrile
CID 91874029
4-chloro-3-iodobenzonitrile
CID 16659396
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789
4-(2-bromoethyl)-3-iodobenzonitrile
CID 174450603
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
2-amino-3-bromo-6-iodobenzonitrile
CID 82014648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodobenzonitrile?
The IUPAC name of 3-bromo-4-iodobenzonitrile (CID 26598355) is 3-bromo-4-iodobenzonitrile.
What is the SMILES notation for 3-bromo-4-iodobenzonitrile?
The canonical SMILES for 3-bromo-4-iodobenzonitrile is N#Cc1ccc(I)c(Br)c1.
What is the InChIKey of 3-bromo-4-iodobenzonitrile?
The InChIKey is COMRZEYMBSUAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrIN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H.
What are the key properties of 3-bromo-4-iodobenzonitrile?
3-bromo-4-iodobenzonitrile has a molecular weight of 307.92 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodobenzonitrile is sourced from PubChem (CID 26598355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).