5-(dimethylamino)-2-iodobenzonitrile

C9H9IN2 — CID 102420664

IUPAC5-(dimethylamino)-2-iodobenzonitrile
SMILESCN(C)c1ccc(I)c(C#N)c1
InChIInChI=1S/C9H9IN2/c1-12(2)8-3-4-9(10)7(5-8)6-11/h3-5H,1-2H3
InChIKeyLHTYHTJMJKSDNH-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.23
Rot. Bonds1

About 5-(dimethylamino)-2-iodobenzonitrile

5-(dimethylamino)-2-iodobenzonitrile (PubChem CID 102420664) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 5-(dimethylamino)-2-iodobenzonitrile.

Molecular Properties

Compound Name5-(dimethylamino)-2-iodobenzonitrile
PubChem CID102420664
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name5-(dimethylamino)-2-iodobenzonitrile
SMILESCN(C)c1ccc(I)c(C#N)c1
InChIInChI=1S/C9H9IN2/c1-12(2)8-3-4-9(10)7(5-8)6-11/h3-5H,1-2H3
InChIKeyLHTYHTJMJKSDNH-UHFFFAOYSA-N
XLogP2.23
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-iodobenzonitrile?
The IUPAC name of 5-(dimethylamino)-2-iodobenzonitrile (CID 102420664) is 5-(dimethylamino)-2-iodobenzonitrile.
What is the SMILES notation for 5-(dimethylamino)-2-iodobenzonitrile?
The canonical SMILES for 5-(dimethylamino)-2-iodobenzonitrile is CN(C)c1ccc(I)c(C#N)c1.
What is the InChIKey of 5-(dimethylamino)-2-iodobenzonitrile?
The InChIKey is LHTYHTJMJKSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2/c1-12(2)8-3-4-9(10)7(5-8)6-11/h3-5H,1-2H3.
What are the key properties of 5-(dimethylamino)-2-iodobenzonitrile?
5-(dimethylamino)-2-iodobenzonitrile has a molecular weight of 272.09 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-iodobenzonitrile is sourced from PubChem (CID 102420664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).