methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate

C11H10N2O3 — CID 14517505

IUPACmethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(C)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C11H10N2O3/c1-7-10(11(14)16-2)13(15)9-6-4-3-5-8(9)12-7/h3-6H,1-2H3
InChIKeyKOQPYBJKIGVRKO-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.96
Rot. Bonds1

About methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate

methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 14517505) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID14517505
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(C)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C11H10N2O3/c1-7-10(11(14)16-2)13(15)9-6-4-3-5-8(9)12-7/h3-6H,1-2H3
InChIKeyKOQPYBJKIGVRKO-UHFFFAOYSA-N
XLogP0.96
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 14517505) is methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate is COC(=O)c1c(C)nc2ccccc2[n+]1[O-].
What is the InChIKey of methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is KOQPYBJKIGVRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-10(11(14)16-2)13(15)9-6-4-3-5-8(9)12-7/h3-6H,1-2H3.
What are the key properties of methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate?
methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 14517505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).