3-[[4-(iodomethyl)phenyl]methyl]benzonitrile

C15H12IN — CID 57438401

IUPAC3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cc2ccc(CI)cc2)c1
InChIInChI=1S/C15H12IN/c16-10-13-6-4-12(5-7-13)8-14-2-1-3-15(9-14)11-17/h1-7,9H,8,10H2
InChIKeyDAILEKLBPFYEQQ-UHFFFAOYSA-N
MW333.17 g/mol
LogP4.08
Rot. Bonds3

About 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile

3-[[4-(iodomethyl)phenyl]methyl]benzonitrile (PubChem CID 57438401) has the molecular formula C15H12IN and a molecular weight of 333.17 g/mol. Its IUPAC name is 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
PubChem CID57438401
Molecular FormulaC15H12IN
Molecular Weight333.17 g/mol
Exact Mass333.00
IUPAC Name3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cc2ccc(CI)cc2)c1
InChIInChI=1S/C15H12IN/c16-10-13-6-4-12(5-7-13)8-14-2-1-3-15(9-14)11-17/h1-7,9H,8,10H2
InChIKeyDAILEKLBPFYEQQ-UHFFFAOYSA-N
XLogP4.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.08
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-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-(triphenylen-2-ylmethyl)benzonitrile
CID 153329231
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-[(5-amino-3-pyridinyl)methyl]benzonitrile
CID 25137340
N-(3-cyanophenyl)-4-(iodomethyl)benzamide
CID 91264729
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile (CID 57438401) is 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile is N#Cc1cccc(Cc2ccc(CI)cc2)c1.
What is the InChIKey of 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile?
The InChIKey is DAILEKLBPFYEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN/c16-10-13-6-4-12(5-7-13)8-14-2-1-3-15(9-14)11-17/h1-7,9H,8,10H2.
What are the key properties of 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile?
3-[[4-(iodomethyl)phenyl]methyl]benzonitrile has a molecular weight of 333.17 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(iodomethyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 57438401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).