methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate

C11H8N4O4 — CID 135501615

IUPACmethyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
SMILESCOC(=O)Nc1c(C#N)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C11H8N4O4/c1-19-11(16)13-10-9(6-12)14(17)7-4-2-3-5-8(7)15(10)18/h2-5H,1H3,(H,13,16)
InChIKeyRNARHQNKYHCHHE-UHFFFAOYSA-N
MW260.21 g/mol
LogP0.16
Rot. Bonds1

About methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate

methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate (PubChem CID 135501615) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
PubChem CID135501615
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Namemethyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
SMILESCOC(=O)Nc1c(C#N)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C11H8N4O4/c1-19-11(16)13-10-9(6-12)14(17)7-4-2-3-5-8(7)15(10)18/h2-5H,1H3,(H,13,16)
InChIKeyRNARHQNKYHCHHE-UHFFFAOYSA-N
XLogP0.16
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
The IUPAC name of methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate (CID 135501615) is methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate.
What is the SMILES notation for methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
The canonical SMILES for methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate is COC(=O)Nc1c(C#N)[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
The InChIKey is RNARHQNKYHCHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4/c1-19-11(16)13-10-9(6-12)14(17)7-4-2-3-5-8(7)15(10)18/h2-5H,1H3,(H,13,16).
What are the key properties of methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate has a molecular weight of 260.21 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate is sourced from PubChem (CID 135501615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).