2-but-1-enyl-2-iodopropanedinitrile

C7H7IN2 — CID 71340813

IUPAC2-but-1-enyl-2-iodopropanedinitrile
SMILESCCC=CC(I)(C#N)C#N
InChIInChI=1S/C7H7IN2/c1-2-3-4-7(8,5-9)6-10/h3-4H,2H2,1H3
InChIKeyWQKCHUPUEQNXDQ-UHFFFAOYSA-N
MW246.05 g/mol
LogP2.17
Rot. Bonds2

About 2-but-1-enyl-2-iodopropanedinitrile

2-but-1-enyl-2-iodopropanedinitrile (PubChem CID 71340813) has the molecular formula C7H7IN2 and a molecular weight of 246.05 g/mol. Its IUPAC name is 2-but-1-enyl-2-iodopropanedinitrile.

Molecular Properties

Compound Name2-but-1-enyl-2-iodopropanedinitrile
PubChem CID71340813
Molecular FormulaC7H7IN2
Molecular Weight246.05 g/mol
Exact Mass245.97
IUPAC Name2-but-1-enyl-2-iodopropanedinitrile
SMILESCCC=CC(I)(C#N)C#N
InChIInChI=1S/C7H7IN2/c1-2-3-4-7(8,5-9)6-10/h3-4H,2H2,1H3
InChIKeyWQKCHUPUEQNXDQ-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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Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-2-iodopropanedinitrile?
The IUPAC name of 2-but-1-enyl-2-iodopropanedinitrile (CID 71340813) is 2-but-1-enyl-2-iodopropanedinitrile.
What is the SMILES notation for 2-but-1-enyl-2-iodopropanedinitrile?
The canonical SMILES for 2-but-1-enyl-2-iodopropanedinitrile is CCC=CC(I)(C#N)C#N.
What is the InChIKey of 2-but-1-enyl-2-iodopropanedinitrile?
The InChIKey is WQKCHUPUEQNXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2/c1-2-3-4-7(8,5-9)6-10/h3-4H,2H2,1H3.
What are the key properties of 2-but-1-enyl-2-iodopropanedinitrile?
2-but-1-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-1-enyl-2-iodopropanedinitrile is sourced from PubChem (CID 71340813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).