4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one

C17H13BrN2O2 — CID 51166272

IUPAC4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)/C=C/c2ccccc2Br)c2ccccc2N1
InChIInChI=1S/C17H13BrN2O2/c18-13-6-2-1-5-12(13)9-10-17(22)20-11-16(21)19-14-7-3-4-8-15(14)20/h1-10H,11H2,(H,19,21)/b10-9+
InChIKeyASASAOWSOIUTIG-MDZDMXLPSA-N
MW357.21 g/mol
LogP3.45
Rot. Bonds2

About 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one

4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 51166272) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID51166272
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)/C=C/c2ccccc2Br)c2ccccc2N1
InChIInChI=1S/C17H13BrN2O2/c18-13-6-2-1-5-12(13)9-10-17(22)20-11-16(21)19-14-7-3-4-8-15(14)20/h1-10H,11H2,(H,19,21)/b10-9+
InChIKeyASASAOWSOIUTIG-MDZDMXLPSA-N
XLogP3.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 26860691
4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 52561683
4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 2547943
4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 17456605
4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 27087539
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936357
4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 2579481
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
4-(2-bromo-5-fluorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 28822405
4-(4-bromo-3-chlorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 80948248

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one (CID 51166272) is 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)/C=C/c2ccccc2Br)c2ccccc2N1.
What is the InChIKey of 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is ASASAOWSOIUTIG-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c18-13-6-2-1-5-12(13)9-10-17(22)20-11-16(21)19-14-7-3-4-8-15(14)20/h1-10H,11H2,(H,19,21)/b10-9+.
What are the key properties of 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 357.21 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 51166272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).