3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile

C12H13IN4 — CID 134866736

IUPAC3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile
SMILESCc1cc(I)c(/N=N/N2CCCC2)c(C#N)c1
InChIInChI=1S/C12H13IN4/c1-9-6-10(8-14)12(11(13)7-9)15-16-17-4-2-3-5-17/h6-7H,2-5H2,1H3/b16-15+
InChIKeyXIATVNCMSXQETA-FOCLMDBBSA-N
MW340.17 g/mol
LogP3.57
Rot. Bonds2

About 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile

3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile (PubChem CID 134866736) has the molecular formula C12H13IN4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile.

Molecular Properties

Compound Name3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile
PubChem CID134866736
Molecular FormulaC12H13IN4
Molecular Weight340.17 g/mol
Exact Mass340.02
IUPAC Name3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile
SMILESCc1cc(I)c(/N=N/N2CCCC2)c(C#N)c1
InChIInChI=1S/C12H13IN4/c1-9-6-10(8-14)12(11(13)7-9)15-16-17-4-2-3-5-17/h6-7H,2-5H2,1H3/b16-15+
InChIKeyXIATVNCMSXQETA-FOCLMDBBSA-N
XLogP3.57
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile?
The IUPAC name of 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile (CID 134866736) is 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile.
What is the SMILES notation for 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile?
The canonical SMILES for 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile is Cc1cc(I)c(/N=N/N2CCCC2)c(C#N)c1.
What is the InChIKey of 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile?
The InChIKey is XIATVNCMSXQETA-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H13IN4/c1-9-6-10(8-14)12(11(13)7-9)15-16-17-4-2-3-5-17/h6-7H,2-5H2,1H3/b16-15+.
What are the key properties of 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile?
3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile has a molecular weight of 340.17 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile is sourced from PubChem (CID 134866736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).