2-(iodomethyl)benzonitrile

C8H6IN — CID 64788563

IUPAC2-(iodomethyl)benzonitrile
SMILESN#Cc1ccccc1CI
InChIInChI=1S/C8H6IN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChIKeyIVAOJCUUEIWNIT-UHFFFAOYSA-N
MW243.05 g/mol
LogP2.49
Rot. Bonds1

About 2-(iodomethyl)benzonitrile

2-(iodomethyl)benzonitrile (PubChem CID 64788563) has the molecular formula C8H6IN and a molecular weight of 243.05 g/mol. Its IUPAC name is 2-(iodomethyl)benzonitrile.

Molecular Properties

Compound Name2-(iodomethyl)benzonitrile
PubChem CID64788563
Molecular FormulaC8H6IN
Molecular Weight243.05 g/mol
Exact Mass242.95
IUPAC Name2-(iodomethyl)benzonitrile
SMILESN#Cc1ccccc1CI
InChIInChI=1S/C8H6IN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChIKeyIVAOJCUUEIWNIT-UHFFFAOYSA-N
XLogP2.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 52.49
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

2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-(2-bromoethyl)benzonitrile
CID 57227888
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
2-(2,2-difluoroethyl)benzonitrile
CID 117276458
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
CID 143152957
CID 143152957
2-(disulfanylmethyl)benzonitrile
CID 129166885
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
2-(nitromethyl)benzonitrile
CID 23353375

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)benzonitrile?
The IUPAC name of 2-(iodomethyl)benzonitrile (CID 64788563) is 2-(iodomethyl)benzonitrile.
What is the SMILES notation for 2-(iodomethyl)benzonitrile?
The canonical SMILES for 2-(iodomethyl)benzonitrile is N#Cc1ccccc1CI.
What is the InChIKey of 2-(iodomethyl)benzonitrile?
The InChIKey is IVAOJCUUEIWNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2.
What are the key properties of 2-(iodomethyl)benzonitrile?
2-(iodomethyl)benzonitrile has a molecular weight of 243.05 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)benzonitrile is sourced from PubChem (CID 64788563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).