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

C15H9IN2O3 — CID 124551575

IUPAC(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(I)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9IN2O3/c16-14-7-10(4-5-15(14)19)6-12(9-17)11-2-1-3-13(8-11)18(20)21/h1-8,19H/b12-6-
InChIKeyBHFOVFIDUOVFLH-SDQBBNPISA-N
MW392.15 g/mol
LogP3.97
Rot. Bonds3

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

(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 124551575) has the molecular formula C15H9IN2O3 and a molecular weight of 392.15 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID124551575
Molecular FormulaC15H9IN2O3
Molecular Weight392.15 g/mol
Exact Mass391.97
IUPAC Name(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(I)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9IN2O3/c16-14-7-10(4-5-15(14)19)6-12(9-17)11-2-1-3-13(8-11)18(20)21/h1-8,19H/b12-6-
InChIKeyBHFOVFIDUOVFLH-SDQBBNPISA-N
XLogP3.97
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550536
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
CID 2219171
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4693308
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 124551575) is (E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(O)c(I)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is BHFOVFIDUOVFLH-SDQBBNPISA-N. The full InChI is InChI=1S/C15H9IN2O3/c16-14-7-10(4-5-15(14)19)6-12(9-17)11-2-1-3-13(8-11)18(20)21/h1-8,19H/b12-6-.
What are the key properties of (E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 392.15 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 124551575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).