(NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine

C9H7N3O3 — CID 135758965

IUPAC(NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine
SMILES[O-][n+]1cc(/C=N/O)[n+]([O-])c2ccccc21
InChIInChI=1S/C9H7N3O3/c13-10-5-7-6-11(14)8-3-1-2-4-9(8)12(7)15/h1-6,13H/b10-5+
InChIKeyUBQYCBVOJMEZDX-BJMVGYQFSA-N
MW205.17 g/mol
LogP-0.09
Rot. Bonds1

About (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine

(NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine (PubChem CID 135758965) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine
PubChem CID135758965
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name(NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine
SMILES[O-][n+]1cc(/C=N/O)[n+]([O-])c2ccccc21
InChIInChI=1S/C9H7N3O3/c13-10-5-7-6-11(14)8-3-1-2-4-9(8)12(7)15/h1-6,13H/b10-5+
InChIKeyUBQYCBVOJMEZDX-BJMVGYQFSA-N
XLogP-0.09
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.09
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Carbadox
CID 135403805
Quinoxaline
CID 7045
8-Nitroquinoline
CID 11830
Carbadox (Technical Grade)
CID 135511839
2-Methylquinoxaline
CID 23686
2-Tribromomethylquinoxaline
CID 96377
5-Aminoquinoxaline
CID 85494
1,5-Naphthyridine
CID 136070
6-Quinoxalinamine
CID 237859
2-Chloroquinoxaline
CID 238938
3-Nitroquinoline
CID 25551
Phenazine oxide
CID 9362

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine (CID 135758965) is (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine is [O-][n+]1cc(/C=N/O)[n+]([O-])c2ccccc21.
What is the InChIKey of (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine?
The InChIKey is UBQYCBVOJMEZDX-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H7N3O3/c13-10-5-7-6-11(14)8-3-1-2-4-9(8)12(7)15/h1-6,13H/b10-5+.
What are the key properties of (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine?
(NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine has a molecular weight of 205.17 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135758965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).