(NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine

C8H5F2NO3 — CID 23396337

IUPAC(NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
SMILESO/N=C/c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H5F2NO3/c9-8(10)13-6-2-1-5(4-11-12)3-7(6)14-8/h1-4,12H/b11-4+
InChIKeyPJCMSNQCEYOYIW-NYYWCZLTSA-N
MW201.13 g/mol
LogP1.82
Rot. Bonds1

About (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine

(NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine (PubChem CID 23396337) has the molecular formula C8H5F2NO3 and a molecular weight of 201.13 g/mol. Its IUPAC name is (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
PubChem CID23396337
Molecular FormulaC8H5F2NO3
Molecular Weight201.13 g/mol
Exact Mass201.02
IUPAC Name(NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
SMILESO/N=C/c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H5F2NO3/c9-8(10)13-6-2-1-5(4-11-12)3-7(6)14-8/h1-4,12H/b11-4+
InChIKeyPJCMSNQCEYOYIW-NYYWCZLTSA-N
XLogP1.82
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.13
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine
CID 131238479
2,2-difluoro-1,3-benzodioxol-5-ol
CID 67356342
2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
CID 158422752
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
CID 144684060
5-(3-azidoprop-1-enyl)-2,2-difluoro-1,3-benzodioxole
CID 169462408
(5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5287855
(NE)-N-[(2-fluoro-1-benzothiophen-6-yl)methylidene]hydroxylamine
CID 118056514
N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide
CID 63173293
(NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide
CID 24852300
2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one
CID 66703989
2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574712
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine (CID 23396337) is (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine is O/N=C/c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine?
The InChIKey is PJCMSNQCEYOYIW-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H5F2NO3/c9-8(10)13-6-2-1-5(4-11-12)3-7(6)14-8/h1-4,12H/b11-4+.
What are the key properties of (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine?
(NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine has a molecular weight of 201.13 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine is sourced from PubChem (CID 23396337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).