methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate

C13H14N4O4 — CID 135471407

IUPACmethyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-]
InChIInChI=1S/C13H14N4O4/c1-8-9(2)17(20)12-6-10(4-5-11(12)16(8)19)7-14-15-13(18)21-3/h4-7H,1-3H3,(H,15,18)/b14-7+
InChIKeyKEILTXQGEIQFHU-VGOFMYFVSA-N
MW290.28 g/mol
LogP0.41
Rot. Bonds2

About methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate

methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate (PubChem CID 135471407) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate
PubChem CID135471407
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Namemethyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-]
InChIInChI=1S/C13H14N4O4/c1-8-9(2)17(20)12-6-10(4-5-11(12)16(8)19)7-14-15-13(18)21-3/h4-7H,1-3H3,(H,15,18)/b14-7+
InChIKeyKEILTXQGEIQFHU-VGOFMYFVSA-N
XLogP0.41
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.41
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-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate (CID 135471407) is methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate is COC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-].
What is the InChIKey of methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate?
The InChIKey is KEILTXQGEIQFHU-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8-9(2)17(20)12-6-10(4-5-11(12)16(8)19)7-14-15-13(18)21-3/h4-7H,1-3H3,(H,15,18)/b14-7+.
What are the key properties of methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate?
methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate has a molecular weight of 290.28 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate is sourced from PubChem (CID 135471407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).