4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate

C15H9INO4- — CID 7528824

IUPAC4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESO=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(I)cc1
InChIInChI=1S/C15H10INO4/c16-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)17(20)21/h1-9,19H/p-1/b7-1+
InChIKeySEBYUDFQTNEDBJ-LREOWRDNSA-M
MW394.14 g/mol
LogP3.17
Rot. Bonds4

About 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate

4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate (PubChem CID 7528824) has the molecular formula C15H9INO4- and a molecular weight of 394.14 g/mol. Its IUPAC name is 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
PubChem CID7528824
Molecular FormulaC15H9INO4-
Molecular Weight394.14 g/mol
Exact Mass393.96
IUPAC Name4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESO=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(I)cc1
InChIInChI=1S/C15H10INO4/c16-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)17(20)21/h1-9,19H/p-1/b7-1+
InChIKeySEBYUDFQTNEDBJ-LREOWRDNSA-M
XLogP3.17
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8858881
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851
(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 7946272
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 59917054
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
(E)-3-(3-hydroxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 9448445

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate (CID 7528824) is 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate is O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(I)cc1.
What is the InChIKey of 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The InChIKey is SEBYUDFQTNEDBJ-LREOWRDNSA-M. The full InChI is InChI=1S/C15H10INO4/c16-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)17(20)21/h1-9,19H/p-1/b7-1+.
What are the key properties of 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate has a molecular weight of 394.14 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate is sourced from PubChem (CID 7528824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).