ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide

C16H17BrN2O3 — CID 135755222

IUPACethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc(/C=N/O)[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C16H16N2O3.BrH/c1-2-21-16(19)14-8-9-15(10-17-20)18(12-14)11-13-6-4-3-5-7-13;/h3-10,12H,2,11H2,1H3;1H
InChIKeyDXZCFTBOGFUBBN-UHFFFAOYSA-N
MW365.23 g/mol
LogP-0.99
Rot. Bonds5

About ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide

ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide (PubChem CID 135755222) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide
PubChem CID135755222
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Nameethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc(/C=N/O)[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C16H16N2O3.BrH/c1-2-21-16(19)14-8-9-15(10-17-20)18(12-14)11-13-6-4-3-5-7-13;/h3-10,12H,2,11H2,1H3;1H
InChIKeyDXZCFTBOGFUBBN-UHFFFAOYSA-N
XLogP-0.99
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 5-0.99
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide?
The IUPAC name of ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide (CID 135755222) is ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide.
What is the SMILES notation for ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide?
The canonical SMILES for ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide is CCOC(=O)c1ccc(/C=N/O)[n+](Cc2ccccc2)c1.[Br-].
What is the InChIKey of ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide?
The InChIKey is DXZCFTBOGFUBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.BrH/c1-2-21-16(19)14-8-9-15(10-17-20)18(12-14)11-13-6-4-3-5-7-13;/h3-10,12H,2,11H2,1H3;1H.
What are the key properties of ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide?
ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide has a molecular weight of 365.23 g/mol, XLogP of -0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-6-[(E)-hydroxyiminomethyl]pyridin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 135755222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).