(E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one

C19H16N2O4 — CID 74223184

IUPAC(E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C19H16N2O4/c1-13-19(21(24)16-9-5-4-8-15(16)20(13)23)17(22)12-11-14-7-3-6-10-18(14)25-2/h3-12H,1-2H3/b12-11+
InChIKeyCNPWABIIIOAQMF-VAWYXSNFSA-N
MW336.35 g/mol
LogP3.11
Rot. Bonds4

About (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one

(E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one (PubChem CID 74223184) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
PubChem CID74223184
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C19H16N2O4/c1-13-19(21(24)16-9-5-4-8-15(16)20(13)23)17(22)12-11-14-7-3-6-10-18(14)25-2/h3-12H,1-2H3/b12-11+
InChIKeyCNPWABIIIOAQMF-VAWYXSNFSA-N
XLogP3.11
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one (CID 74223184) is (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)c1c(C)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one?
The InChIKey is CNPWABIIIOAQMF-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-13-19(21(24)16-9-5-4-8-15(16)20(13)23)17(22)12-11-14-7-3-6-10-18(14)25-2/h3-12H,1-2H3/b12-11+.
What are the key properties of (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one?
(E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one has a molecular weight of 336.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one is sourced from PubChem (CID 74223184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).