[[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate

C10H17BF4N4O3 — CID 86751169

IUPAC[[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
SMILESCN(C)C(ON=CC(=O)OCCC#N)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C10H17N4O3.BF4/c1-13(2)10(14(3)4)17-12-8-9(15)16-7-5-6-11;2-1(3,4)5/h8H,5,7H2,1-4H3;/q+1;-1
InChIKeyCMQJWKCQXQRBBE-UHFFFAOYSA-N
MW328.08 g/mol
LogP0.94
Rot. Bonds4

About [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate

[[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate (PubChem CID 86751169) has the molecular formula C10H17BF4N4O3 and a molecular weight of 328.08 g/mol. Its IUPAC name is [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
PubChem CID86751169
Molecular FormulaC10H17BF4N4O3
Molecular Weight328.08 g/mol
Exact Mass328.13
IUPAC Name[[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
SMILESCN(C)C(ON=CC(=O)OCCC#N)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C10H17N4O3.BF4/c1-13(2)10(14(3)4)17-12-8-9(15)16-7-5-6-11;2-1(3,4)5/h8H,5,7H2,1-4H3;/q+1;-1
InChIKeyCMQJWKCQXQRBBE-UHFFFAOYSA-N
XLogP0.94
TPSA77.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

2-cyanoethyl (E)-3-acetyloxybut-2-enoate
CID 175675511
2-cyanoethyl 3-ethoxyprop-2-enoate
CID 152664001
2-cyanoethyl acetate;ethane
CID 145130643
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate
CID 23004098
azane;2-cyanoethyl hydrogen carbonate
CID 174589632
butan-1-amine;2-cyanoethyl but-2-enoate
CID 173419918
2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate
CID 70073168
dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile
CID 161144236
bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate
CID 130219597
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854

Frequently Asked Questions

What is the IUPAC name of [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
The IUPAC name of [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate (CID 86751169) is [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate.
What is the SMILES notation for [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
The canonical SMILES for [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate is CN(C)C(ON=CC(=O)OCCC#N)=[N+](C)C.F[B-](F)(F)F.
What is the InChIKey of [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
The InChIKey is CMQJWKCQXQRBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N4O3.BF4/c1-13(2)10(14(3)4)17-12-8-9(15)16-7-5-6-11;2-1(3,4)5/h8H,5,7H2,1-4H3;/q+1;-1.
What are the key properties of [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
[[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate has a molecular weight of 328.08 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-(2-cyanoethoxy)-2-oxoethylidene]amino]oxy-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 86751169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).