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

C15H9IN2O2 — CID 2959641

IUPAC2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(I)cc1
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
InChIKeyHVZYDQXELXFYHB-UHFFFAOYSA-N
MW376.15 g/mol
LogP4.26
Rot. Bonds3

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

2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 2959641) has the molecular formula C15H9IN2O2 and a molecular weight of 376.15 g/mol. Its IUPAC name is 2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
PubChem CID2959641
Molecular FormulaC15H9IN2O2
Molecular Weight376.15 g/mol
Exact Mass375.97
IUPAC Name2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(I)cc1
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
InChIKeyHVZYDQXELXFYHB-UHFFFAOYSA-N
XLogP4.26
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 54.26
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'}

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Related Compounds

(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2952259
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219577
(E)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207380

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile (CID 2959641) is 2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is HVZYDQXELXFYHB-UHFFFAOYSA-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.
What are the key properties of 2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile?
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 376.15 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2959641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).