[[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium

C10H17N4O3+ — CID 87886931

IUPAC[[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium
SMILESCCOC(=C=NOC(N(C)C)=[N+](C)C)OC#N
InChIInChI=1S/C10H17N4O3/c1-6-15-9(16-8-11)7-12-17-10(13(2)3)14(4)5/h6H2,1-5H3/q+1
InChIKeyFSNHBOJPISJVSA-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.15
Rot. Bonds4

About [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium

[[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium (PubChem CID 87886931) has the molecular formula C10H17N4O3+ and a molecular weight of 241.27 g/mol. Its IUPAC name is [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium
PubChem CID87886931
Molecular FormulaC10H17N4O3+
Molecular Weight241.27 g/mol
Exact Mass241.13
IUPAC Name[[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium
SMILESCCOC(=C=NOC(N(C)C)=[N+](C)C)OC#N
InChIInChI=1S/C10H17N4O3/c1-6-15-9(16-8-11)7-12-17-10(13(2)3)14(4)5/h6H2,1-5H3/q+1
InChIKeyFSNHBOJPISJVSA-UHFFFAOYSA-N
XLogP0.15
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[dimethylamino(ethoxy)methylidene]-dimethylazanium iodide
CID 87764274
O-cyano carbamothioate;ethane;O-ethyl carbamothioate
CID 87115066
[[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
CID 86751169
[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium
CID 134897890
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)
CID 173309468
ethyl 1-cyano-N-ethylmethanimidate
CID 172782517
carbonocyanidic acid;ethyl cyanoformate
CID 157482819
bis(dimethylamino)methylidene-dimethylazanium thiocyanate
CID 13127974
ethyl (2E)-2-[bis(dimethylamino)methoxyimino]-2-cyanoacetate
CID 73357406
ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate
CID 135007288
[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate
CID 134897889

Frequently Asked Questions

What is the IUPAC name of [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium?
The IUPAC name of [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium (CID 87886931) is [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium.
What is the SMILES notation for [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium?
The canonical SMILES for [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium is CCOC(=C=NOC(N(C)C)=[N+](C)C)OC#N.
What is the InChIKey of [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium?
The InChIKey is FSNHBOJPISJVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N4O3/c1-6-15-9(16-8-11)7-12-17-10(13(2)3)14(4)5/h6H2,1-5H3/q+1.
What are the key properties of [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium?
[[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 241.27 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2-cyanato-2-ethoxyethenylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 87886931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).