(E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one

C17H11BrN2O — CID 57327931

IUPAC(E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nccnc2c1)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2O/c18-14-5-3-13(4-6-14)17(21)8-2-12-1-7-15-16(11-12)20-10-9-19-15/h1-11H/b8-2+
InChIKeyDVRVPTQCIGYVHP-KRXBUXKQSA-N
MW339.19 g/mol
LogP4.29
Rot. Bonds3

About (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one (PubChem CID 57327931) has the molecular formula C17H11BrN2O and a molecular weight of 339.19 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one
PubChem CID57327931
Molecular FormulaC17H11BrN2O
Molecular Weight339.19 g/mol
Exact Mass338.01
IUPAC Name(E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nccnc2c1)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2O/c18-14-5-3-13(4-6-14)17(21)8-2-12-1-7-15-16(11-12)20-10-9-19-15/h1-11H/b8-2+
InChIKeyDVRVPTQCIGYVHP-KRXBUXKQSA-N
XLogP4.29
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one (CID 57327931) is (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one is O=C(/C=C/c1ccc2nccnc2c1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one?
The InChIKey is DVRVPTQCIGYVHP-KRXBUXKQSA-N. The full InChI is InChI=1S/C17H11BrN2O/c18-14-5-3-13(4-6-14)17(21)8-2-12-1-7-15-16(11-12)20-10-9-19-15/h1-11H/b8-2+.
What are the key properties of (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one has a molecular weight of 339.19 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-quinoxalin-6-ylprop-2-en-1-one is sourced from PubChem (CID 57327931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).