methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

C12H11ClN2O4 — CID 3012505

IUPACmethyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCCc1c(C(=O)OC)[n+](=O)c2cc(Cl)ccc2n1[O-]
InChIInChI=1S/C12H11ClN2O4/c1-3-8-11(12(16)19-2)15(18)10-6-7(13)4-5-9(10)14(8)17/h4-6H,3H2,1-2H3
InChIKeyLNNNNZVEWVNAED-UHFFFAOYSA-N
MW282.68 g/mol
LogP1.90
Rot. Bonds2

About methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (PubChem CID 3012505) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
PubChem CID3012505
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Namemethyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCCc1c(C(=O)OC)[n+](=O)c2cc(Cl)ccc2n1[O-]
InChIInChI=1S/C12H11ClN2O4/c1-3-8-11(12(16)19-2)15(18)10-6-7(13)4-5-9(10)14(8)17/h4-6H,3H2,1-2H3
InChIKeyLNNNNZVEWVNAED-UHFFFAOYSA-N
XLogP1.90
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (CID 3012505) is methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is CCc1c(C(=O)OC)[n+](=O)c2cc(Cl)ccc2n1[O-].
What is the InChIKey of methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The InChIKey is LNNNNZVEWVNAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-3-8-11(12(16)19-2)15(18)10-6-7(13)4-5-9(10)14(8)17/h4-6H,3H2,1-2H3.
What are the key properties of methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate has a molecular weight of 282.68 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3012505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).