4-[iodo(phenyl)boranyl]benzonitrile

C13H9BIN — CID 156741666

IUPAC4-[iodo(phenyl)boranyl]benzonitrile
SMILESN#Cc1ccc(B(I)c2ccccc2)cc1
InChIInChI=1S/C13H9BIN/c15-14(12-4-2-1-3-5-12)13-8-6-11(10-16)7-9-13/h1-9H
InChIKeyNMOGEQOTHMXYAY-UHFFFAOYSA-N
MW316.94 g/mol
LogP2.10
Rot. Bonds2

About 4-[iodo(phenyl)boranyl]benzonitrile

4-[iodo(phenyl)boranyl]benzonitrile (PubChem CID 156741666) has the molecular formula C13H9BIN and a molecular weight of 316.94 g/mol. Its IUPAC name is 4-[iodo(phenyl)boranyl]benzonitrile.

Molecular Properties

Compound Name4-[iodo(phenyl)boranyl]benzonitrile
PubChem CID156741666
Molecular FormulaC13H9BIN
Molecular Weight316.94 g/mol
Exact Mass316.99
IUPAC Name4-[iodo(phenyl)boranyl]benzonitrile
SMILESN#Cc1ccc(B(I)c2ccccc2)cc1
InChIInChI=1S/C13H9BIN/c15-14(12-4-2-1-3-5-12)13-8-6-11(10-16)7-9-13/h1-9H
InChIKeyNMOGEQOTHMXYAY-UHFFFAOYSA-N
XLogP2.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.94
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(14N)benzonitrile
CID 102268532
benzonitrile;hypoiodous acid
CID 174504508
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
sodium;benzonitrile;hydroxide
CID 174884418
benzonitrile;hydron;fluoride
CID 22022751
tetrakis(benzonitrile);palladium(2+);dichloride
CID 173091067
4-dimethylboranylbenzonitrile
CID 58436934
bis(benzonitrile);dibromonickel
CID 22599309
sodium;benzonitrile;ethane
CID 174741528
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
nonakis(benzonitrile);bis(molybdenum(2+));tetratetrafluoroborate
CID 11982199

Frequently Asked Questions

What is the IUPAC name of 4-[iodo(phenyl)boranyl]benzonitrile?
The IUPAC name of 4-[iodo(phenyl)boranyl]benzonitrile (CID 156741666) is 4-[iodo(phenyl)boranyl]benzonitrile.
What is the SMILES notation for 4-[iodo(phenyl)boranyl]benzonitrile?
The canonical SMILES for 4-[iodo(phenyl)boranyl]benzonitrile is N#Cc1ccc(B(I)c2ccccc2)cc1.
What is the InChIKey of 4-[iodo(phenyl)boranyl]benzonitrile?
The InChIKey is NMOGEQOTHMXYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BIN/c15-14(12-4-2-1-3-5-12)13-8-6-11(10-16)7-9-13/h1-9H.
What are the key properties of 4-[iodo(phenyl)boranyl]benzonitrile?
4-[iodo(phenyl)boranyl]benzonitrile has a molecular weight of 316.94 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[iodo(phenyl)boranyl]benzonitrile is sourced from PubChem (CID 156741666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).