4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one

C19H17N4O2+ — CID 8855137

IUPAC4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESC=Cn1c[n+](CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C19H16N4O2/c1-2-21-13-22(17-10-6-5-9-16(17)21)12-19(25)23-11-18(24)20-14-7-3-4-8-15(14)23/h2-10,13H,1,11-12H2/p+1
InChIKeyRCWOWZAIRVORPZ-UHFFFAOYSA-O
MW333.37 g/mol
LogP2.01
Rot. Bonds3

About 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8855137) has the molecular formula C19H17N4O2+ and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID8855137
Molecular FormulaC19H17N4O2+
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESC=Cn1c[n+](CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C19H16N4O2/c1-2-21-13-22(17-10-6-5-9-16(17)21)12-19(25)23-11-18(24)20-14-7-3-4-8-15(14)23/h2-10,13H,1,11-12H2/p+1
InChIKeyRCWOWZAIRVORPZ-UHFFFAOYSA-O
XLogP2.01
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one
CID 8828794
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide
CID 8854832
4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 27087539
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
4-[2-(4-methylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 16864023
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 107021927
cyclooctyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9265031
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one (CID 8855137) is 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one is C=Cn1c[n+](CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc21.
What is the InChIKey of 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is RCWOWZAIRVORPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N4O2/c1-2-21-13-22(17-10-6-5-9-16(17)21)12-19(25)23-11-18(24)20-14-7-3-4-8-15(14)23/h2-10,13H,1,11-12H2/p+1.
What are the key properties of 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 333.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8855137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).