5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile

C12H8ClIN+ — CID 163672115

IUPAC5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile
SMILESC=C(C#N)C=C[C+](Cl)c1ccc(I)cc1
InChIInChI=1S/C12H8ClIN/c1-9(8-15)2-7-12(13)10-3-5-11(14)6-4-10/h2-7H,1H2/q+1
InChIKeyJDLOLIBKSRYLKG-UHFFFAOYSA-N
MW328.56 g/mol
LogP4.05
Rot. Bonds3

About 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile

5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile (PubChem CID 163672115) has the molecular formula C12H8ClIN+ and a molecular weight of 328.56 g/mol. Its IUPAC name is 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile.

Molecular Properties

Compound Name5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile
PubChem CID163672115
Molecular FormulaC12H8ClIN+
Molecular Weight328.56 g/mol
Exact Mass327.94
IUPAC Name5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile
SMILESC=C(C#N)C=C[C+](Cl)c1ccc(I)cc1
InChIInChI=1S/C12H8ClIN/c1-9(8-15)2-7-12(13)10-3-5-11(14)6-4-10/h2-7H,1H2/q+1
InChIKeyJDLOLIBKSRYLKG-UHFFFAOYSA-N
XLogP4.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile?
The IUPAC name of 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile (CID 163672115) is 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile.
What is the SMILES notation for 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile?
The canonical SMILES for 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile is C=C(C#N)C=C[C+](Cl)c1ccc(I)cc1.
What is the InChIKey of 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile?
The InChIKey is JDLOLIBKSRYLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClIN/c1-9(8-15)2-7-12(13)10-3-5-11(14)6-4-10/h2-7H,1H2/q+1.
What are the key properties of 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile?
5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile has a molecular weight of 328.56 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-(4-iodophenyl)-2-methylidenepent-3-enenitrile is sourced from PubChem (CID 163672115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).