(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

C16H8I2N2O4 — CID 21381583

IUPAC(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(I)c(O)c(I)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8I2N2O4/c17-13-5-9(6-14(18)16(13)22)4-11(8-19)15(21)10-2-1-3-12(7-10)20(23)24/h1-7,22H/b11-4+
InChIKeyXCBIHDVYHHSRLY-NYYWCZLTSA-N
MW546.06 g/mol
LogP4.30
Rot. Bonds4

About (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381583) has the molecular formula C16H8I2N2O4 and a molecular weight of 546.06 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID21381583
Molecular FormulaC16H8I2N2O4
Molecular Weight546.06 g/mol
Exact Mass545.86
IUPAC Name(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(I)c(O)c(I)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8I2N2O4/c17-13-5-9(6-14(18)16(13)22)4-11(8-19)15(21)10-2-1-3-12(7-10)20(23)24/h1-7,22H/b11-4+
InChIKeyXCBIHDVYHHSRLY-NYYWCZLTSA-N
XLogP4.30
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381631
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381534
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 5025861
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381583) is (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is N#C/C(=C\c1cc(I)c(O)c(I)c1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is XCBIHDVYHHSRLY-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H8I2N2O4/c17-13-5-9(6-14(18)16(13)22)4-11(8-19)15(21)10-2-1-3-12(7-10)20(23)24/h1-7,22H/b11-4+.
What are the key properties of (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 546.06 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).