methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium

C11H9N4O4- — CID 172931542

IUPACmethoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium
SMILESCOC(=O)[N+]([O-])([O-])/N=C/c1cnc2ccccc2n1
InChIInChI=1S/C11H9N4O4/c1-19-11(16)15(17,18)13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3/q-1/b13-7+
InChIKeyNXQFDWYUYAYCEI-NTUHNPAUSA-N
MW261.22 g/mol
LogP1.54
Rot. Bonds2

About methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium

methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium (PubChem CID 172931542) has the molecular formula C11H9N4O4- and a molecular weight of 261.22 g/mol. Its IUPAC name is methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium.

Molecular Properties

Compound Namemethoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium
PubChem CID172931542
Molecular FormulaC11H9N4O4-
Molecular Weight261.22 g/mol
Exact Mass261.06
IUPAC Namemethoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium
SMILESCOC(=O)[N+]([O-])([O-])/N=C/c1cnc2ccccc2n1
InChIInChI=1S/C11H9N4O4/c1-19-11(16)15(17,18)13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3/q-1/b13-7+
InChIKeyNXQFDWYUYAYCEI-NTUHNPAUSA-N
XLogP1.54
TPSA110.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(E)-quinoxalin-2-ylmethylideneamino]benzamide
CID 6871314
2-methoxy-N-(quinoxalin-2-ylmethylideneamino)benzamide
CID 821630
4-[2-(quinoxalin-2-ylmethylidene)hydrazinyl]benzoic acid
CID 3363664
1-phenyl-3-[(Z)-quinoxalin-2-ylmethylideneamino]urea
CID 9243242
N-propan-2-yl-N'-[(Z)-quinoxalin-2-ylmethylideneamino]oxamide
CID 9352105
4-hydroxy-N-[(Z)-quinoxalin-2-ylmethylideneamino]benzamide
CID 9212160
N-(quinoxalin-2-ylmethylideneamino)cyclopropanecarboxamide
CID 1223964
N-[(Z)-quinoxalin-2-ylmethylideneamino]pyridine-2-carboxamide
CID 9194647
2-(quinoxalin-2-ylmethylideneamino)phenol
CID 135531091
4-ethyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]benzamide
CID 9234354
4-amino-N-[(Z)-quinoxalin-2-ylmethylideneamino]benzamide
CID 9034461
2-(benzotriazol-1-yl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]acetamide
CID 8978650

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium?
The IUPAC name of methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium (CID 172931542) is methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium.
What is the SMILES notation for methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium?
The canonical SMILES for methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium is COC(=O)[N+]([O-])([O-])/N=C/c1cnc2ccccc2n1.
What is the InChIKey of methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium?
The InChIKey is NXQFDWYUYAYCEI-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H9N4O4/c1-19-11(16)15(17,18)13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3/q-1/b13-7+.
What are the key properties of methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium?
methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium has a molecular weight of 261.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl-dioxido-[(E)-quinoxalin-2-ylmethylideneamino]azanium is sourced from PubChem (CID 172931542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).