4-(2-bromoethyl)-3-iodobenzonitrile

C9H7BrIN — CID 174450603

IUPAC4-(2-bromoethyl)-3-iodobenzonitrile
SMILESN#Cc1ccc(CCBr)c(I)c1
InChIInChI=1S/C9H7BrIN/c10-4-3-8-2-1-7(6-12)5-9(8)11/h1-2,5H,3-4H2
InChIKeyUBAKPMXPNIZIMG-UHFFFAOYSA-N
MW335.97 g/mol
LogP3.10
Rot. Bonds2

About 4-(2-bromoethyl)-3-iodobenzonitrile

4-(2-bromoethyl)-3-iodobenzonitrile (PubChem CID 174450603) has the molecular formula C9H7BrIN and a molecular weight of 335.97 g/mol. Its IUPAC name is 4-(2-bromoethyl)-3-iodobenzonitrile.

Molecular Properties

Compound Name4-(2-bromoethyl)-3-iodobenzonitrile
PubChem CID174450603
Molecular FormulaC9H7BrIN
Molecular Weight335.97 g/mol
Exact Mass334.88
IUPAC Name4-(2-bromoethyl)-3-iodobenzonitrile
SMILESN#Cc1ccc(CCBr)c(I)c1
InChIInChI=1S/C9H7BrIN/c10-4-3-8-2-1-7(6-12)5-9(8)11/h1-2,5H,3-4H2
InChIKeyUBAKPMXPNIZIMG-UHFFFAOYSA-N
XLogP3.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.97
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-bromoethyl)-3-iodobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
4-(aminooxymethyl)-3-iodobenzonitrile
CID 58989999
3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile
CID 174507157
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
3-bromo-4-(3-bromopropyl)benzonitrile
CID 130849742
3-bromo-4-iodobenzonitrile
CID 26598355
3-iodo-4-sulfanylbenzonitrile
CID 91874029
4-chloro-3-iodobenzonitrile
CID 16659396
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
4-[4-[[4-(4-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile
CID 134365814
3-fluoro-4-iodobenzonitrile
CID 24721521

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-3-iodobenzonitrile?
The IUPAC name of 4-(2-bromoethyl)-3-iodobenzonitrile (CID 174450603) is 4-(2-bromoethyl)-3-iodobenzonitrile.
What is the SMILES notation for 4-(2-bromoethyl)-3-iodobenzonitrile?
The canonical SMILES for 4-(2-bromoethyl)-3-iodobenzonitrile is N#Cc1ccc(CCBr)c(I)c1.
What is the InChIKey of 4-(2-bromoethyl)-3-iodobenzonitrile?
The InChIKey is UBAKPMXPNIZIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrIN/c10-4-3-8-2-1-7(6-12)5-9(8)11/h1-2,5H,3-4H2.
What are the key properties of 4-(2-bromoethyl)-3-iodobenzonitrile?
4-(2-bromoethyl)-3-iodobenzonitrile has a molecular weight of 335.97 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-3-iodobenzonitrile is sourced from PubChem (CID 174450603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).