2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide

C12H9N5O3 — CID 135565684

IUPAC2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
SMILESN#CCC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C12H9N5O3/c13-6-5-12(18)15-14-7-9-8-16(19)10-3-1-2-4-11(10)17(9)20/h1-4,7-8H,5H2,(H,15,18)
InChIKeyMBCZYLSVSCJJJQ-UHFFFAOYSA-N
MW271.24 g/mol
LogP-0.53
Rot. Bonds3

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

2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide (PubChem CID 135565684) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
PubChem CID135565684
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
SMILESN#CCC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C12H9N5O3/c13-6-5-12(18)15-14-7-9-8-16(19)10-3-1-2-4-11(10)17(9)20/h1-4,7-8H,5H2,(H,15,18)
InChIKeyMBCZYLSVSCJJJQ-UHFFFAOYSA-N
XLogP-0.53
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 5-0.53
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 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide with MolForge

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Related Compounds

Carbadox
CID 135403805
Carbadox (Technical Grade)
CID 135511839
N,N'-Desoxycarbadox
CID 9568819
2-cyano-N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
CID 135412736
3-[(E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate)
CID 136662877
N-[(E)-(3-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-yl)methyleneamino]pyridine-4-carboxamide
CID 136000709
N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]formamide
CID 168354694
N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
CID 137314236
Desoxycarbadox
CID 150654
Demethyl tert-butyl carbadox
CID 135764871
Desoxycarbadox-D3
CID 117065205
methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate
CID 10255086

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide (CID 135565684) is 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide is N#CCC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide?
The InChIKey is MBCZYLSVSCJJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c13-6-5-12(18)15-14-7-9-8-16(19)10-3-1-2-4-11(10)17(9)20/h1-4,7-8H,5H2,(H,15,18).
What are the key properties of 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide?
2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide has a molecular weight of 271.24 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 135565684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).