1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide

C14H14N3O2+ — CID 135525824

IUPAC1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc(C=NO)[n+](Cc2ccccc2)c1
InChIInChI=1S/C14H13N3O2/c15-14(18)12-6-7-13(8-16-19)17(10-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,15,18)/p+1
InChIKeyXNYWTMBGDIUXJM-UHFFFAOYSA-O
MW256.29 g/mol
LogP0.93
Rot. Bonds4

About 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide

1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide (PubChem CID 135525824) has the molecular formula C14H14N3O2+ and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide
PubChem CID135525824
Molecular FormulaC14H14N3O2+
Molecular Weight256.29 g/mol
Exact Mass256.11
IUPAC Name1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc(C=NO)[n+](Cc2ccccc2)c1
InChIInChI=1S/C14H13N3O2/c15-14(18)12-6-7-13(8-16-19)17(10-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,15,18)/p+1
InChIKeyXNYWTMBGDIUXJM-UHFFFAOYSA-O
XLogP0.93
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
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

benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135581307
1-benzylpyridin-1-ium-3,5-dicarboxamide
CID 23252069
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135683473
1-benzylpyridin-1-ium-4-carboxamide iodide
CID 19829097
4-(2-phenylethyl)benzamide
CID 23130460
1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;methanesulfonate
CID 153485148
2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium
CID 135683646
N-benzyl-2-[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide
CID 135887774
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
1-[[2-[(Z)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135855790
1-[[2-[(E)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135525271
benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135495469

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide (CID 135525824) is 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide is NC(=O)c1ccc(C=NO)[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide?
The InChIKey is XNYWTMBGDIUXJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N3O2/c15-14(18)12-6-7-13(8-16-19)17(10-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,15,18)/p+1.
What are the key properties of 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide?
1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide has a molecular weight of 256.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 135525824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).