(E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

C13H8BrNO4 — CID 5345780

IUPAC(E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrNO4/c14-10-3-1-9(2-4-10)12(16)7-5-11-6-8-13(19-11)15(17)18/h1-8H/b7-5+
InChIKeyKFHJWWYSIYEQTP-FNORWQNLSA-N
MW322.11 g/mol
LogP3.85
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 5345780) has the molecular formula C13H8BrNO4 and a molecular weight of 322.11 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID5345780
Molecular FormulaC13H8BrNO4
Molecular Weight322.11 g/mol
Exact Mass320.96
IUPAC Name(E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrNO4/c14-10-3-1-9(2-4-10)12(16)7-5-11-6-8-13(19-11)15(17)18/h1-8H/b7-5+
InChIKeyKFHJWWYSIYEQTP-FNORWQNLSA-N
XLogP3.85
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 53.85
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-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 5345780) is (E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is KFHJWWYSIYEQTP-FNORWQNLSA-N. The full InChI is InChI=1S/C13H8BrNO4/c14-10-3-1-9(2-4-10)12(16)7-5-11-6-8-13(19-11)15(17)18/h1-8H/b7-5+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 322.11 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 5345780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).