2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride

C10H14ClN3O2 — CID 126475818

IUPAC2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride
SMILESCN(C)C(=O)C[n+]1cccc(/C=N/O)c1.[Cl-]
InChIInChI=1S/C10H13N3O2.ClH/c1-12(2)10(14)8-13-5-3-4-9(7-13)6-11-15;/h3-7H,8H2,1-2H3;1H/b11-6+;
InChIKeyRFQIXSOKJWGTQG-ICSBZGNSSA-N
MW243.69 g/mol
LogP-3.13
Rot. Bonds3

About 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride

2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride (PubChem CID 126475818) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride.

Molecular Properties

Compound Name2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride
PubChem CID126475818
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride
SMILESCN(C)C(=O)C[n+]1cccc(/C=N/O)c1.[Cl-]
InChIInChI=1S/C10H13N3O2.ClH/c1-12(2)10(14)8-13-5-3-4-9(7-13)6-11-15;/h3-7H,8H2,1-2H3;1H/b11-6+;
InChIKeyRFQIXSOKJWGTQG-ICSBZGNSSA-N
XLogP-3.13
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 5-3.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-benzyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride
CID 126475802
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate
CID 46229959
(NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide
CID 11962149
1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
CID 10366261
(NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride
CID 45484604
N,N-dibenzyl-2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide
CID 135472728
N-[[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 5167663
2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride
CID 135896181
N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide
CID 10459128
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135765089
(NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135765108

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride?
The IUPAC name of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride (CID 126475818) is 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride.
What is the SMILES notation for 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride?
The canonical SMILES for 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride is CN(C)C(=O)C[n+]1cccc(/C=N/O)c1.[Cl-].
What is the InChIKey of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride?
The InChIKey is RFQIXSOKJWGTQG-ICSBZGNSSA-N. The full InChI is InChI=1S/C10H13N3O2.ClH/c1-12(2)10(14)8-13-5-3-4-9(7-13)6-11-15;/h3-7H,8H2,1-2H3;1H/b11-6+;.
What are the key properties of 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride?
2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride has a molecular weight of 243.69 g/mol, XLogP of -3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride is sourced from PubChem (CID 126475818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).