3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one

C12H12N2O3 — CID 2199456

IUPAC3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one
SMILESC=CCOn1c(=O)c(C)[n+]([O-])c2ccccc21
InChIInChI=1S/C12H12N2O3/c1-3-8-17-14-11-7-5-4-6-10(11)13(16)9(2)12(14)15/h3-7H,1,8H2,2H3
InChIKeySNMVMTMZBODPOZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.56
Rot. Bonds3

About 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one

3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one (PubChem CID 2199456) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one
PubChem CID2199456
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one
SMILESC=CCOn1c(=O)c(C)[n+]([O-])c2ccccc21
InChIInChI=1S/C12H12N2O3/c1-3-8-17-14-11-7-5-4-6-10(11)13(16)9(2)12(14)15/h3-7H,1,8H2,2H3
InChIKeySNMVMTMZBODPOZ-UHFFFAOYSA-N
XLogP0.56
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one?
The IUPAC name of 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one (CID 2199456) is 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one.
What is the SMILES notation for 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one?
The canonical SMILES for 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one is C=CCOn1c(=O)c(C)[n+]([O-])c2ccccc21.
What is the InChIKey of 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one?
The InChIKey is SNMVMTMZBODPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-3-8-17-14-11-7-5-4-6-10(11)13(16)9(2)12(14)15/h3-7H,1,8H2,2H3.
What are the key properties of 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one?
3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one has a molecular weight of 232.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one is sourced from PubChem (CID 2199456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).