(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one

C13H9NO3S — CID 5377530

IUPAC(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+
InChIKeyQZLINQZBUKTXIZ-BQYQJAHWSA-N
MW259.29 g/mol
LogP3.55
Rot. Bonds4

About (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 5377530) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID5377530
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+
InChIKeyQZLINQZBUKTXIZ-BQYQJAHWSA-N
XLogP3.55
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 5377530) is (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is QZLINQZBUKTXIZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+.
What are the key properties of (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 259.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5377530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).