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

C12H12N4O3 — CID 137314236

IUPACN-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C12H12N4O3/c1-8-12(7-13-14-9(2)17)16(19)11-6-4-3-5-10(11)15(8)18/h3-7H,1-2H3,(H,14,17)/b13-7+
InChIKeyCGUWWUPBWCEDIP-NTUHNPAUSA-N
MW260.25 g/mol
LogP-0.11
Rot. Bonds2

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

N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide (PubChem CID 137314236) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
PubChem CID137314236
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C12H12N4O3/c1-8-12(7-13-14-9(2)17)16(19)11-6-4-3-5-10(11)15(8)18/h3-7H,1-2H3,(H,14,17)/b13-7+
InChIKeyCGUWWUPBWCEDIP-NTUHNPAUSA-N
XLogP-0.11
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide?
The IUPAC name of N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide (CID 137314236) is N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide.
What is the SMILES notation for N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide?
The canonical SMILES for N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide is CC(=O)N/N=C/c1c(C)[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide?
The InChIKey is CGUWWUPBWCEDIP-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-12(7-13-14-9(2)17)16(19)11-6-4-3-5-10(11)15(8)18/h3-7H,1-2H3,(H,14,17)/b13-7+.
What are the key properties of N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide?
N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide has a molecular weight of 260.25 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 137314236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).