methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate

C11H10N4O4 — CID 136662877

IUPACmethyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1c[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6-
InChIKeyOVGGLBAWFMIPPY-SDQBBNPISA-N
MW262.23 g/mol
LogP-0.20
Rot. Bonds2

About methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate

methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate (PubChem CID 136662877) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
PubChem CID136662877
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Namemethyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1c[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6-
InChIKeyOVGGLBAWFMIPPY-SDQBBNPISA-N
XLogP-0.20
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate (CID 136662877) is methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate is COC(=O)N/N=C\c1c[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
The InChIKey is OVGGLBAWFMIPPY-SDQBBNPISA-N. The full InChI is InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6-.
What are the key properties of methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate has a molecular weight of 262.23 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate is sourced from PubChem (CID 136662877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).