5-amino-2-(2-cyano-4-iodophenyl)benzonitrile

C14H8IN3 — CID 138665964

IUPAC5-amino-2-(2-cyano-4-iodophenyl)benzonitrile
SMILESN#Cc1cc(N)ccc1-c1ccc(I)cc1C#N
InChIInChI=1S/C14H8IN3/c15-11-1-3-13(9(5-11)7-16)14-4-2-12(18)6-10(14)8-17/h1-6H,18H2
InChIKeyZPNZQKCDGQDNIM-UHFFFAOYSA-N
MW345.14 g/mol
LogP3.28
Rot. Bonds1

About 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile

5-amino-2-(2-cyano-4-iodophenyl)benzonitrile (PubChem CID 138665964) has the molecular formula C14H8IN3 and a molecular weight of 345.14 g/mol. Its IUPAC name is 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-cyano-4-iodophenyl)benzonitrile
PubChem CID138665964
Molecular FormulaC14H8IN3
Molecular Weight345.14 g/mol
Exact Mass344.98
IUPAC Name5-amino-2-(2-cyano-4-iodophenyl)benzonitrile
SMILESN#Cc1cc(N)ccc1-c1ccc(I)cc1C#N
InChIInChI=1S/C14H8IN3/c15-11-1-3-13(9(5-11)7-16)14-4-2-12(18)6-10(14)8-17/h1-6H,18H2
InChIKeyZPNZQKCDGQDNIM-UHFFFAOYSA-N
XLogP3.28
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile?
The IUPAC name of 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile (CID 138665964) is 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile?
The canonical SMILES for 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile is N#Cc1cc(N)ccc1-c1ccc(I)cc1C#N.
What is the InChIKey of 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile?
The InChIKey is ZPNZQKCDGQDNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8IN3/c15-11-1-3-13(9(5-11)7-16)14-4-2-12(18)6-10(14)8-17/h1-6H,18H2.
What are the key properties of 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile?
5-amino-2-(2-cyano-4-iodophenyl)benzonitrile has a molecular weight of 345.14 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-cyano-4-iodophenyl)benzonitrile is sourced from PubChem (CID 138665964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).