1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile

C6H4IN — CID 154540770

IUPAC1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile
SMILESN#CC1=IC=CC=C1
InChIInChI=1S/C6H4IN/c8-5-6-3-1-2-4-7-6/h1-4H
InChIKeyWIIXNCKJVXKKLN-UHFFFAOYSA-N
MW217.01 g/mol
LogP1.74
Rot. Bonds

About 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile

1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile (PubChem CID 154540770) has the molecular formula C6H4IN and a molecular weight of 217.01 g/mol. Its IUPAC name is 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile.

Molecular Properties

Compound Name1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile
PubChem CID154540770
Molecular FormulaC6H4IN
Molecular Weight217.01 g/mol
Exact Mass216.94
IUPAC Name1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile
SMILESN#CC1=IC=CC=C1
InChIInChI=1S/C6H4IN/c8-5-6-3-1-2-4-7-6/h1-4H
InChIKeyWIIXNCKJVXKKLN-UHFFFAOYSA-N
XLogP1.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.01
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile?
The IUPAC name of 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile (CID 154540770) is 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile.
What is the SMILES notation for 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile?
The canonical SMILES for 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile is N#CC1=IC=CC=C1.
What is the InChIKey of 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile?
The InChIKey is WIIXNCKJVXKKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN/c8-5-6-3-1-2-4-7-6/h1-4H.
What are the key properties of 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile?
1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile has a molecular weight of 217.01 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ3-iodacyclohexa-1,3,5-triene-2-carbonitrile is sourced from PubChem (CID 154540770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).