methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

C14H14Cl2N2O4 — CID 3012513

IUPACmethyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(C(C)(C)C)n([O-])c2cc(Cl)c(Cl)cc2[n+]1=O
InChIInChI=1S/C14H14Cl2N2O4/c1-14(2,3)12-11(13(19)22-4)17(20)9-5-7(15)8(16)6-10(9)18(12)21/h5-6H,1-4H3
InChIKeyFZEQIOHXXIWEJI-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.29
Rot. Bonds1

About methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (PubChem CID 3012513) has the molecular formula C14H14Cl2N2O4 and a molecular weight of 345.18 g/mol. Its IUPAC name is methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
PubChem CID3012513
Molecular FormulaC14H14Cl2N2O4
Molecular Weight345.18 g/mol
Exact Mass344.03
IUPAC Namemethyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(C(C)(C)C)n([O-])c2cc(Cl)c(Cl)cc2[n+]1=O
InChIInChI=1S/C14H14Cl2N2O4/c1-14(2,3)12-11(13(19)22-4)17(20)9-5-7(15)8(16)6-10(9)18(12)21/h5-6H,1-4H3
InChIKeyFZEQIOHXXIWEJI-UHFFFAOYSA-N
XLogP3.29
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.29
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 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (CID 3012513) is methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is COC(=O)c1c(C(C)(C)C)n([O-])c2cc(Cl)c(Cl)cc2[n+]1=O.
What is the InChIKey of methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The InChIKey is FZEQIOHXXIWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O4/c1-14(2,3)12-11(13(19)22-4)17(20)9-5-7(15)8(16)6-10(9)18(12)21/h5-6H,1-4H3.
What are the key properties of methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate has a molecular weight of 345.18 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3012513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).