(Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium

C9H7N4O4- — CID 140674234

IUPAC(Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium
SMILESN#Cc1ccc(N(COC=O)/[N+]([O-])=N/[O-])cc1
InChIInChI=1S/C9H8N4O4/c10-5-8-1-3-9(4-2-8)12(6-17-7-14)13(16)11-15/h1-4,7,15H,6H2/p-1/b13-11-
InChIKeyLCKAZIUIHQAXNV-QBFSEMIESA-M
MW235.18 g/mol
LogP0.87
Rot. Bonds5

About (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium

(Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium (PubChem CID 140674234) has the molecular formula C9H7N4O4- and a molecular weight of 235.18 g/mol. Its IUPAC name is (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium.

Molecular Properties

Compound Name(Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium
PubChem CID140674234
Molecular FormulaC9H7N4O4-
Molecular Weight235.18 g/mol
Exact Mass235.05
IUPAC Name(Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium
SMILESN#Cc1ccc(N(COC=O)/[N+]([O-])=N/[O-])cc1
InChIInChI=1S/C9H8N4O4/c10-5-8-1-3-9(4-2-8)12(6-17-7-14)13(16)11-15/h1-4,7,15H,6H2/p-1/b13-11-
InChIKeyLCKAZIUIHQAXNV-QBFSEMIESA-M
XLogP0.87
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium?
The IUPAC name of (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium (CID 140674234) is (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium.
What is the SMILES notation for (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium?
The canonical SMILES for (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium is N#Cc1ccc(N(COC=O)/[N+]([O-])=N/[O-])cc1.
What is the InChIKey of (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium?
The InChIKey is LCKAZIUIHQAXNV-QBFSEMIESA-M. The full InChI is InChI=1S/C9H8N4O4/c10-5-8-1-3-9(4-2-8)12(6-17-7-14)13(16)11-15/h1-4,7,15H,6H2/p-1/b13-11-.
What are the key properties of (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium?
(Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium has a molecular weight of 235.18 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium is sourced from PubChem (CID 140674234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).