2-but-2-enyl-2-iodopropanedinitrile

C7H7IN2 — CID 131846630

IUPAC2-but-2-enyl-2-iodopropanedinitrile
SMILESCC=CCC(I)(C#N)C#N
InChIInChI=1S/C7H7IN2/c1-2-3-4-7(8,5-9)6-10/h2-3H,4H2,1H3
InChIKeyDWGSGEZHZSHAAD-UHFFFAOYSA-N
MW246.05 g/mol
LogP2.17
Rot. Bonds2

About 2-but-2-enyl-2-iodopropanedinitrile

2-but-2-enyl-2-iodopropanedinitrile (PubChem CID 131846630) has the molecular formula C7H7IN2 and a molecular weight of 246.05 g/mol. Its IUPAC name is 2-but-2-enyl-2-iodopropanedinitrile.

Molecular Properties

Compound Name2-but-2-enyl-2-iodopropanedinitrile
PubChem CID131846630
Molecular FormulaC7H7IN2
Molecular Weight246.05 g/mol
Exact Mass245.97
IUPAC Name2-but-2-enyl-2-iodopropanedinitrile
SMILESCC=CCC(I)(C#N)C#N
InChIInChI=1S/C7H7IN2/c1-2-3-4-7(8,5-9)6-10/h2-3H,4H2,1H3
InChIKeyDWGSGEZHZSHAAD-UHFFFAOYSA-N
XLogP2.17
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 131856890
CID 131856890
CID 152749212
CID 152749212
CID 170782000
CID 170782000
CID 71340812
CID 71340812
CID 71340813
CID 71340813
CID 119097752
CID 119097752

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enyl-2-iodopropanedinitrile?
The IUPAC name of 2-but-2-enyl-2-iodopropanedinitrile (CID 131846630) is 2-but-2-enyl-2-iodopropanedinitrile.
What is the SMILES notation for 2-but-2-enyl-2-iodopropanedinitrile?
The canonical SMILES for 2-but-2-enyl-2-iodopropanedinitrile is CC=CCC(I)(C#N)C#N.
What is the InChIKey of 2-but-2-enyl-2-iodopropanedinitrile?
The InChIKey is DWGSGEZHZSHAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2/c1-2-3-4-7(8,5-9)6-10/h2-3H,4H2,1H3.
What are the key properties of 2-but-2-enyl-2-iodopropanedinitrile?
2-but-2-enyl-2-iodopropanedinitrile has a molecular weight of 246.05 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enyl-2-iodopropanedinitrile is sourced from PubChem (CID 131846630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).