(NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate

C8H11BF4N2O2 — CID 172928277

IUPAC(NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate
SMILESCOc1cccc(/C=N\O)[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C8H10N2O2.BF4/c1-10-7(6-9-11)4-3-5-8(10)12-2;2-1(3,4)5/h3-6H,1-2H3;/q;-1/p+1
InChIKeyIXRHUCFMUCOLOC-UHFFFAOYSA-O
MW253.99 g/mol
LogP1.63
Rot. Bonds2

About (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate

(NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate (PubChem CID 172928277) has the molecular formula C8H11BF4N2O2 and a molecular weight of 253.99 g/mol. Its IUPAC name is (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate.

Molecular Properties

Compound Name(NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate
PubChem CID172928277
Molecular FormulaC8H11BF4N2O2
Molecular Weight253.99 g/mol
Exact Mass254.08
IUPAC Name(NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate
SMILESCOc1cccc(/C=N\O)[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C8H10N2O2.BF4/c1-10-7(6-9-11)4-3-5-8(10)12-2;2-1(3,4)5/h3-6H,1-2H3;/q;-1/p+1
InChIKeyIXRHUCFMUCOLOC-UHFFFAOYSA-O
XLogP1.63
TPSA45.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.99
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate?
The IUPAC name of (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate (CID 172928277) is (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate.
What is the SMILES notation for (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate?
The canonical SMILES for (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate is COc1cccc(/C=N\O)[n+]1C.F[B-](F)(F)F.
What is the InChIKey of (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate?
The InChIKey is IXRHUCFMUCOLOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O2.BF4/c1-10-7(6-9-11)4-3-5-8(10)12-2;2-1(3,4)5/h3-6H,1-2H3;/q;-1/p+1.
What are the key properties of (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate?
(NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate has a molecular weight of 253.99 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(6-methoxy-1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine tetrafluoroborate is sourced from PubChem (CID 172928277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).