(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate

C9H12N2O3 — CID 135959466

IUPAC(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
SMILESCC(=O)[O-].C[n+]1ccccc1/C=N/O
InChIInChI=1S/C7H8N2O.C2H4O2/c1-9-5-3-2-4-7(9)6-8-10;1-2(3)4/h2-6H,1H3;1H3,(H,3,4)
InChIKeyMQEVSCMJIRCKQI-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.92
Rot. Bonds1

About (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate

(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate (PubChem CID 135959466) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate.

Molecular Properties

Compound Name(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
PubChem CID135959466
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
SMILESCC(=O)[O-].C[n+]1ccccc1/C=N/O
InChIInChI=1S/C7H8N2O.C2H4O2/c1-9-5-3-2-4-7(9)6-8-10;1-2(3)4/h2-6H,1H3;1H3,(H,3,4)
InChIKeyMQEVSCMJIRCKQI-UHFFFAOYSA-N
XLogP-0.92
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.92
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate?
The IUPAC name of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate (CID 135959466) is (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate.
What is the SMILES notation for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate?
The canonical SMILES for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate is CC(=O)[O-].C[n+]1ccccc1/C=N/O.
What is the InChIKey of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate?
The InChIKey is MQEVSCMJIRCKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.C2H4O2/c1-9-5-3-2-4-7(9)6-8-10;1-2(3)4/h2-6H,1H3;1H3,(H,3,4).
What are the key properties of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate?
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate has a molecular weight of 196.21 g/mol, XLogP of -0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate is sourced from PubChem (CID 135959466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).