bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate

C8H7BrClNO2Zn — CID 146002626

IUPACbromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate
SMILESCCOC(=O)c1c[c-]cnc1Cl.[Zn+]Br
InChIInChI=1S/C8H7ClNO2.BrH.Zn/c1-2-12-8(11)6-4-3-5-10-7(6)9;;/h4-5H,2H2,1H3;1H;/q-1;;+2/p-1
InChIKeyZVXVYQGXXUWHDC-UHFFFAOYSA-M
MW329.90 g/mol
LogP2.55
Rot. Bonds2

About bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate

bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate (PubChem CID 146002626) has the molecular formula C8H7BrClNO2Zn and a molecular weight of 329.90 g/mol. Its IUPAC name is bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate.

Molecular Properties

Compound Namebromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate
PubChem CID146002626
Molecular FormulaC8H7BrClNO2Zn
Molecular Weight329.90 g/mol
Exact Mass326.86
IUPAC Namebromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate
SMILESCCOC(=O)c1c[c-]cnc1Cl.[Zn+]Br
InChIInChI=1S/C8H7ClNO2.BrH.Zn/c1-2-12-8(11)6-4-3-5-10-7(6)9;;/h4-5H,2H2,1H3;1H;/q-1;;+2/p-1
InChIKeyZVXVYQGXXUWHDC-UHFFFAOYSA-M
XLogP2.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.90
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate?
The IUPAC name of bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate (CID 146002626) is bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate.
What is the SMILES notation for bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate?
The canonical SMILES for bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate is CCOC(=O)c1c[c-]cnc1Cl.[Zn+]Br.
What is the InChIKey of bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate?
The InChIKey is ZVXVYQGXXUWHDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClNO2.BrH.Zn/c1-2-12-8(11)6-4-3-5-10-7(6)9;;/h4-5H,2H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate?
bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate has a molecular weight of 329.90 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate is sourced from PubChem (CID 146002626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).