(2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile

C15H9IN2O2 — CID 2214634

IUPAC(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESC1=CC(=CC=C1/C=C(/C#N)\C2=CC=C(C=C2)I)[N+](=O)[O-]
InChIInChI=1S/C15H9IN2O2/c16-14-5-3-12(4-6-14)13(10-17)9-11-1-7-15(8-2-11)18(19)20/h1-9H/b13-9-
InChIKeyHVZYDQXELXFYHB-LCYFTJDESA-N
MW376.15 g/mol
LogP4.20
Rot. Bonds2

About (2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile

(2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 2214634) has the molecular formula C15H9IN2O2 and a molecular weight of 376.15 g/mol. Its IUPAC name is (E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
PubChem CID2214634
Molecular FormulaC15H9IN2O2
Molecular Weight376.15 g/mol
Exact Mass375.97
IUPAC Name(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESC1=CC(=CC=C1/C=C(/C#N)\C2=CC=C(C=C2)I)[N+](=O)[O-]
InChIInChI=1S/C15H9IN2O2/c16-14-5-3-12(4-6-14)13(10-17)9-11-1-7-15(8-2-11)18(19)20/h1-9H/b13-9-
InChIKeyHVZYDQXELXFYHB-LCYFTJDESA-N
XLogP4.20
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity419

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile (CID 2214634) is (E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile is C1=CC(=CC=C1/C=C(/C#N)\C2=CC=C(C=C2)I)[N+](=O)[O-].
What is the InChIKey of (2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is HVZYDQXELXFYHB-LCYFTJDESA-N. The full InChI is InChI=1S/C15H9IN2O2/c16-14-5-3-12(4-6-14)13(10-17)9-11-1-7-15(8-2-11)18(19)20/h1-9H/b13-9-.
What are the key properties of (2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile?
(2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 376.15 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2214634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).