(E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

C13H8N2O7 — CID 11120237

IUPAC(E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H8N2O7/c16-11-4-1-8(14(18)19)7-10(11)12(17)5-2-9-3-6-13(22-9)15(20)21/h1-7,16H/b5-2+
InChIKeyXHVUXONSHFNIOE-GORDUTHDSA-N
MW304.21 g/mol
LogP2.70
Rot. Bonds5

About (E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

(E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 11120237) has the molecular formula C13H8N2O7 and a molecular weight of 304.21 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID11120237
Molecular FormulaC13H8N2O7
Molecular Weight304.21 g/mol
Exact Mass304.03
IUPAC Name(E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H8N2O7/c16-11-4-1-8(14(18)19)7-10(11)12(17)5-2-9-3-6-13(22-9)15(20)21/h1-7,16H/b5-2+
InChIKeyXHVUXONSHFNIOE-GORDUTHDSA-N
XLogP2.70
TPSA136.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 11120237) is (E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is XHVUXONSHFNIOE-GORDUTHDSA-N. The full InChI is InChI=1S/C13H8N2O7/c16-11-4-1-8(14(18)19)7-10(11)12(17)5-2-9-3-6-13(22-9)15(20)21/h1-7,16H/b5-2+.
What are the key properties of (E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 304.21 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 11120237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).