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

C7H5BrClNO2Zn — CID 146002591

IUPACbromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate
SMILESCOC(=O)c1c[c-]cnc1Cl.[Zn+]Br
InChIInChI=1S/C7H5ClNO2.BrH.Zn/c1-11-7(10)5-3-2-4-9-6(5)8;;/h3-4H,1H3;1H;/q-1;;+2/p-1
InChIKeyWPLHWDRAOPEIEZ-UHFFFAOYSA-M
MW315.87 g/mol
LogP2.16
Rot. Bonds1

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

bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate (PubChem CID 146002591) has the molecular formula C7H5BrClNO2Zn and a molecular weight of 315.87 g/mol. Its IUPAC name is bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate.

Molecular Properties

Compound Namebromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate
PubChem CID146002591
Molecular FormulaC7H5BrClNO2Zn
Molecular Weight315.87 g/mol
Exact Mass312.85
IUPAC Namebromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate
SMILESCOC(=O)c1c[c-]cnc1Cl.[Zn+]Br
InChIInChI=1S/C7H5ClNO2.BrH.Zn/c1-11-7(10)5-3-2-4-9-6(5)8;;/h3-4H,1H3;1H;/q-1;;+2/p-1
InChIKeyWPLHWDRAOPEIEZ-UHFFFAOYSA-M
XLogP2.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 52.16
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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Related Compounds

methyl 6-chloro-4H-pyridin-4-ide-3-carboxylate;rutherfordium
CID 59876413
chlorozinc(1+);methyl 2H-pyridin-2-ide-5-carboxylate
CID 156248083
methyl (E,2Z)-2-[chloro-[[(Z)-2-chlorobut-2-enylidene]amino]methylidene]pent-3-enoate
CID 173997878
(5-(Ethoxycarbonyl)pyridin-3-yl)Zinc bromide
CID 133144807
bromozinc(1+);methyl 2H-pyridin-2-ide-5-carboxylate
CID 146002586
bromozinc(1+);ethyl 6-chloro-3H-pyridin-3-ide-5-carboxylate
CID 146002626

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate?
The IUPAC name of bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate (CID 146002591) is bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate.
What is the SMILES notation for bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate?
The canonical SMILES for bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate is COC(=O)c1c[c-]cnc1Cl.[Zn+]Br.
What is the InChIKey of bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate?
The InChIKey is WPLHWDRAOPEIEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5ClNO2.BrH.Zn/c1-11-7(10)5-3-2-4-9-6(5)8;;/h3-4H,1H3;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate?
bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate has a molecular weight of 315.87 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);methyl 6-chloro-3H-pyridin-3-ide-5-carboxylate is sourced from PubChem (CID 146002591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).