4-(4-iodoanilino)benzonitrile

C13H9IN2 — CID 28976683

IUPAC4-(4-iodoanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(I)cc2)cc1
InChIInChI=1S/C13H9IN2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8,16H
InChIKeyOHSRIROFXFJUFB-UHFFFAOYSA-N
MW320.13 g/mol
LogP3.91
Rot. Bonds2

About 4-(4-iodoanilino)benzonitrile

4-(4-iodoanilino)benzonitrile (PubChem CID 28976683) has the molecular formula C13H9IN2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 4-(4-iodoanilino)benzonitrile.

Molecular Properties

Compound Name4-(4-iodoanilino)benzonitrile
PubChem CID28976683
Molecular FormulaC13H9IN2
Molecular Weight320.13 g/mol
Exact Mass319.98
IUPAC Name4-(4-iodoanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(I)cc2)cc1
InChIInChI=1S/C13H9IN2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8,16H
InChIKeyOHSRIROFXFJUFB-UHFFFAOYSA-N
XLogP3.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-(4-cyanoanilino)phenyl]ethenyl]benzonitrile
CID 101467306
N-(4-cyanophenyl)-N'-(4-iodophenyl)propanediamide
CID 138582542
4-(4-iodophenyl)sulfanylbenzonitrile
CID 91877786
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-iodo-N-phenylaniline
CID 11471947
4-(2-amino-3-iodoanilino)benzonitrile
CID 57195798
(2S)-N-(4-cyanophenyl)-2-(4-iodoanilino)propanamide
CID 7492581
4-(pyridazin-3-ylamino)benzonitrile
CID 10797938
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
4-(1,3,5-triazin-2-ylamino)benzonitrile
CID 156784005
4-(ethenylamino)benzonitrile
CID 89387089
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodoanilino)benzonitrile?
The IUPAC name of 4-(4-iodoanilino)benzonitrile (CID 28976683) is 4-(4-iodoanilino)benzonitrile.
What is the SMILES notation for 4-(4-iodoanilino)benzonitrile?
The canonical SMILES for 4-(4-iodoanilino)benzonitrile is N#Cc1ccc(Nc2ccc(I)cc2)cc1.
What is the InChIKey of 4-(4-iodoanilino)benzonitrile?
The InChIKey is OHSRIROFXFJUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8,16H.
What are the key properties of 4-(4-iodoanilino)benzonitrile?
4-(4-iodoanilino)benzonitrile has a molecular weight of 320.13 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodoanilino)benzonitrile is sourced from PubChem (CID 28976683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).