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

C12H12N4O4 — CID 163685563

IUPACmethyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1c(C)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C12H12N4O4/c1-8-11(7-13-14-12(17)20-2)16(19)10-6-4-3-5-9(10)15(8)18/h3-7H,1-2H3,(H,14,17)
InChIKeyJOODWJXLRIMVMC-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.10
Rot. Bonds2

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

methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate (PubChem CID 163685563) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
PubChem CID163685563
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Namemethyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1c(C)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C12H12N4O4/c1-8-11(7-13-14-12(17)20-2)16(19)10-6-4-3-5-9(10)15(8)18/h3-7H,1-2H3,(H,14,17)
InChIKeyJOODWJXLRIMVMC-UHFFFAOYSA-N
XLogP0.10
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.10
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'}

Analyze methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate with MolForge

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Related Compounds

tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
CID 135764871
methyl N-[(Z)-(4-anilinophenyl)methylideneamino]carbamate
CID 7601967
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
methyl N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]carbamate
CID 135578391
methyl N-(naphthalen-2-ylmethylideneamino)carbamate
CID 909426
[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] acetate
CID 25251494
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
CID 135501615
methyl N-[(Z)-(2-ethoxyphenyl)methylideneamino]carbamate
CID 5417453
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate
CID 3254663

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate (CID 163685563) is methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate is COC(=O)NN=Cc1c(C)[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
The InChIKey is JOODWJXLRIMVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-8-11(7-13-14-12(17)20-2)16(19)10-6-4-3-5-9(10)15(8)18/h3-7H,1-2H3,(H,14,17).
What are the key properties of methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate has a molecular weight of 276.25 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate is sourced from PubChem (CID 163685563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).