3-(bromomethyl)-5-chloro-2-iodobenzonitrile

C8H4BrClIN — CID 171012597

IUPAC3-(bromomethyl)-5-chloro-2-iodobenzonitrile
SMILESN#Cc1cc(Cl)cc(CBr)c1I
InChIInChI=1S/C8H4BrClIN/c9-3-5-1-7(10)2-6(4-12)8(5)11/h1-2H,3H2
InChIKeyUUXRYLBNPWNTRZ-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.71
Rot. Bonds1

About 3-(bromomethyl)-5-chloro-2-iodobenzonitrile

3-(bromomethyl)-5-chloro-2-iodobenzonitrile (PubChem CID 171012597) has the molecular formula C8H4BrClIN and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-(bromomethyl)-5-chloro-2-iodobenzonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-5-chloro-2-iodobenzonitrile
PubChem CID171012597
Molecular FormulaC8H4BrClIN
Molecular Weight356.39 g/mol
Exact Mass354.83
IUPAC Name3-(bromomethyl)-5-chloro-2-iodobenzonitrile
SMILESN#Cc1cc(Cl)cc(CBr)c1I
InChIInChI=1S/C8H4BrClIN/c9-3-5-1-7(10)2-6(4-12)8(5)11/h1-2H,3H2
InChIKeyUUXRYLBNPWNTRZ-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.71
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'}

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Related Compounds

3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019372
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate
CID 134652770
2-(bromomethyl)-4-chloro-6-methoxybenzonitrile
CID 171015635
4-(bromomethyl)-5-iodo-2-methylbenzonitrile
CID 171019657
3-(aminomethyl)-5-chloro-2-nitrobenzonitrile
CID 171015807
2,3,5-trichlorobenzonitrile
CID 19800061
2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile
CID 22241513
5-(bromomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carbonitrile
CID 130077346
1-bromo-2-(bromomethyl)-4-chlorobenzene;2-(bromomethyl)-4-chloro-1-iodobenzene
CID 160827893
2-bromo-5-chloro-3-fluorobenzonitrile
CID 131622399
1-bromo-2-(bromomethyl)-4-chlorobenzene
CID 11846505

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-chloro-2-iodobenzonitrile?
The IUPAC name of 3-(bromomethyl)-5-chloro-2-iodobenzonitrile (CID 171012597) is 3-(bromomethyl)-5-chloro-2-iodobenzonitrile.
What is the SMILES notation for 3-(bromomethyl)-5-chloro-2-iodobenzonitrile?
The canonical SMILES for 3-(bromomethyl)-5-chloro-2-iodobenzonitrile is N#Cc1cc(Cl)cc(CBr)c1I.
What is the InChIKey of 3-(bromomethyl)-5-chloro-2-iodobenzonitrile?
The InChIKey is UUXRYLBNPWNTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClIN/c9-3-5-1-7(10)2-6(4-12)8(5)11/h1-2H,3H2.
What are the key properties of 3-(bromomethyl)-5-chloro-2-iodobenzonitrile?
3-(bromomethyl)-5-chloro-2-iodobenzonitrile has a molecular weight of 356.39 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-chloro-2-iodobenzonitrile is sourced from PubChem (CID 171012597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).