2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone

C15H15N2O3+ — CID 135679430

IUPAC2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccccc2/C=N\O)c1
InChIInChI=1S/C15H14N2O3/c1-20-14-7-4-5-12(9-14)15(18)11-17-8-3-2-6-13(17)10-16-19/h2-10H,11H2,1H3/p+1
InChIKeySXLGBZNCSAYTRL-UHFFFAOYSA-O
MW271.30 g/mol
LogP1.67
Rot. Bonds5

About 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone

2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone (PubChem CID 135679430) has the molecular formula C15H15N2O3+ and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
PubChem CID135679430
Molecular FormulaC15H15N2O3+
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccccc2/C=N\O)c1
InChIInChI=1S/C15H14N2O3/c1-20-14-7-4-5-12(9-14)15(18)11-17-8-3-2-6-13(17)10-16-19/h2-10H,11H2,1H3/p+1
InChIKeySXLGBZNCSAYTRL-UHFFFAOYSA-O
XLogP1.67
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.67
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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Related Compounds

1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
CID 45053213
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958290
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731716
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone (CID 135679430) is 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)C[n+]2ccccc2/C=N\O)c1.
What is the InChIKey of 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone?
The InChIKey is SXLGBZNCSAYTRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N2O3/c1-20-14-7-4-5-12(9-14)15(18)11-17-8-3-2-6-13(17)10-16-19/h2-10H,11H2,1H3/p+1.
What are the key properties of 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone?
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone has a molecular weight of 271.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 135679430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).