bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate

C8H8BrNO2Zn — CID 133144807

IUPACbromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate
SMILESCCOC(=O)c1c[c-]cnc1.[Zn+]Br
InChIInChI=1S/C8H8NO2.BrH.Zn/c1-2-11-8(10)7-4-3-5-9-6-7;;/h4-6H,2H2,1H3;1H;/q-1;;+2/p-1
InChIKeyNVRQTTRQTYTDMQ-UHFFFAOYSA-M
MW295.45 g/mol
LogP1.90
Rot. Bonds2

About bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate

bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate (PubChem CID 133144807) has the molecular formula C8H8BrNO2Zn and a molecular weight of 295.45 g/mol. Its IUPAC name is bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate.

Molecular Properties

Compound Namebromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate
PubChem CID133144807
Molecular FormulaC8H8BrNO2Zn
Molecular Weight295.45 g/mol
Exact Mass292.90
IUPAC Namebromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate
SMILESCCOC(=O)c1c[c-]cnc1.[Zn+]Br
InChIInChI=1S/C8H8NO2.BrH.Zn/c1-2-11-8(10)7-4-3-5-9-6-7;;/h4-6H,2H2,1H3;1H;/q-1;;+2/p-1
InChIKeyNVRQTTRQTYTDMQ-UHFFFAOYSA-M
XLogP1.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate?
The IUPAC name of bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate (CID 133144807) is bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate.
What is the SMILES notation for bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate?
The canonical SMILES for bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate is CCOC(=O)c1c[c-]cnc1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate?
The InChIKey is NVRQTTRQTYTDMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8NO2.BrH.Zn/c1-2-11-8(10)7-4-3-5-9-6-7;;/h4-6H,2H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate?
bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate has a molecular weight of 295.45 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);ethyl 3H-pyridin-3-ide-5-carboxylate is sourced from PubChem (CID 133144807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).