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

C15H9IN2O2 — CID 126349888

IUPAC(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(I)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9IN2O2/c16-14-3-1-2-11(9-14)8-13(10-17)12-4-6-15(7-5-12)18(19)20/h1-9H/b13-8-
InChIKeyIFJTXJOEVWHNIQ-JYRVWZFOSA-N
MW376.15 g/mol
LogP4.26
Rot. Bonds3

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

(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126349888) has the molecular formula C15H9IN2O2 and a molecular weight of 376.15 g/mol. Its IUPAC name is (E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126349888
Molecular FormulaC15H9IN2O2
Molecular Weight376.15 g/mol
Exact Mass375.97
IUPAC Name(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(I)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9IN2O2/c16-14-3-1-2-11(9-14)8-13(10-17)12-4-6-15(7-5-12)18(19)20/h1-9H/b13-8-
InChIKeyIFJTXJOEVWHNIQ-JYRVWZFOSA-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
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid
CID 60603007
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124551575
(E)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126376145
(E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216355
(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219154

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 126349888) is (E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1cccc(I)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is IFJTXJOEVWHNIQ-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H9IN2O2/c16-14-3-1-2-11(9-14)8-13(10-17)12-4-6-15(7-5-12)18(19)20/h1-9H/b13-8-.
What are the key properties of (E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-(3-iodophenyl)-2-(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 (E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126349888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).