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

C7H9ClN2O — CID 135445761

IUPAC(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride
SMILESC[n+]1ccccc1/C=N/O.[Cl-]
InChIInChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H
InChIKeyHIGSLXSBYYMVKI-UHFFFAOYSA-N
MW172.62 g/mol
LogP-2.68
Rot. Bonds1

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

(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride (PubChem CID 135445761) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride
PubChem CID135445761
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride
SMILESC[n+]1ccccc1/C=N/O.[Cl-]
InChIInChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H
InChIKeyHIGSLXSBYYMVKI-UHFFFAOYSA-N
XLogP-2.68
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 5-2.68
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 chloride?
The IUPAC name of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride (CID 135445761) is (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride is C[n+]1ccccc1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride?
The InChIKey is HIGSLXSBYYMVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H.
What are the key properties of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride?
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine chloride has a molecular weight of 172.62 g/mol, XLogP of -2.68, 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 chloride is sourced from PubChem (CID 135445761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).