4-(bromomethyl)-5-iodo-2-methylbenzonitrile

C9H7BrIN — CID 171019657

IUPAC4-(bromomethyl)-5-iodo-2-methylbenzonitrile
SMILESCc1cc(CBr)c(I)cc1C#N
InChIInChI=1S/C9H7BrIN/c1-6-2-7(4-10)9(11)3-8(6)5-12/h2-3H,4H2,1H3
InChIKeyTZNFPQREOVPCGY-UHFFFAOYSA-N
MW335.97 g/mol
LogP3.37
Rot. Bonds1

About 4-(bromomethyl)-5-iodo-2-methylbenzonitrile

4-(bromomethyl)-5-iodo-2-methylbenzonitrile (PubChem CID 171019657) has the molecular formula C9H7BrIN and a molecular weight of 335.97 g/mol. Its IUPAC name is 4-(bromomethyl)-5-iodo-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-5-iodo-2-methylbenzonitrile
PubChem CID171019657
Molecular FormulaC9H7BrIN
Molecular Weight335.97 g/mol
Exact Mass334.88
IUPAC Name4-(bromomethyl)-5-iodo-2-methylbenzonitrile
SMILESCc1cc(CBr)c(I)cc1C#N
InChIInChI=1S/C9H7BrIN/c1-6-2-7(4-10)9(11)3-8(6)5-12/h2-3H,4H2,1H3
InChIKeyTZNFPQREOVPCGY-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.97
LogP ≤ 53.37
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

5-(chloromethyl)-4-iodo-2-methylbenzonitrile
CID 171019934
2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
CID 130775404
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
3-(bromomethyl)-5-chloro-2-iodobenzonitrile
CID 171012597
4-(aminomethyl)-2-iodo-5-methylbenzonitrile
CID 171018933
4-bromo-5-hydroxy-2-methylbenzonitrile
CID 131314645
2-amino-5-iodo-4-methylbenzonitrile
CID 147196701
2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile
CID 131034293
2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
4-(chloromethyl)-5-methoxy-2-methylbenzonitrile
CID 171020937
3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019372
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-iodo-2-methylbenzonitrile?
The IUPAC name of 4-(bromomethyl)-5-iodo-2-methylbenzonitrile (CID 171019657) is 4-(bromomethyl)-5-iodo-2-methylbenzonitrile.
What is the SMILES notation for 4-(bromomethyl)-5-iodo-2-methylbenzonitrile?
The canonical SMILES for 4-(bromomethyl)-5-iodo-2-methylbenzonitrile is Cc1cc(CBr)c(I)cc1C#N.
What is the InChIKey of 4-(bromomethyl)-5-iodo-2-methylbenzonitrile?
The InChIKey is TZNFPQREOVPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrIN/c1-6-2-7(4-10)9(11)3-8(6)5-12/h2-3H,4H2,1H3.
What are the key properties of 4-(bromomethyl)-5-iodo-2-methylbenzonitrile?
4-(bromomethyl)-5-iodo-2-methylbenzonitrile has a molecular weight of 335.97 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-iodo-2-methylbenzonitrile is sourced from PubChem (CID 171019657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).