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

C7H9N2O+ — CID 135398747

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IUPAC(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
SMILESC[n+]1ccccc1/C=N/O
InChIInChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
InChIKeyJBKPUQTUERUYQE-UHFFFAOYSA-O
MW137.16 g/mol
LogP0.32
Rot. Bonds1

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

(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine (PubChem CID 135398747) has the molecular formula C7H9N2O+ and a molecular weight of 137.16 g/mol. Its IUPAC name is (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
PubChem CID135398747
Molecular FormulaC7H9N2O+
Molecular Weight137.16 g/mol
Exact Mass137.07
IUPAC Name(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
SMILESC[n+]1ccccc1/C=N/O
InChIInChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
InChIKeyJBKPUQTUERUYQE-UHFFFAOYSA-O
XLogP0.32
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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?
The IUPAC name of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine (CID 135398747) is (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine is C[n+]1ccccc1/C=N/O.
What is the InChIKey of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The InChIKey is JBKPUQTUERUYQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1.
What are the key properties of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine has a molecular weight of 137.16 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135398747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).