chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate

C8H8ClNO2Zn — CID 138967313

IUPACchlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate
SMILESCCOC(=O)c1[c-]cncc1.Cl[Zn+]
InChIInChI=1S/C8H8NO2.ClH.Zn/c1-2-11-8(10)7-3-5-9-6-4-7;;/h3,5-6H,2H2,1H3;1H;/q-1;;+2/p-1
InChIKeyRVYGENKTJSWCMY-UHFFFAOYSA-M
MW251.00 g/mol
LogP1.75
Rot. Bonds2

About chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate

chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate (PubChem CID 138967313) has the molecular formula C8H8ClNO2Zn and a molecular weight of 251.00 g/mol. Its IUPAC name is chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate.

Molecular Properties

Compound Namechlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate
PubChem CID138967313
Molecular FormulaC8H8ClNO2Zn
Molecular Weight251.00 g/mol
Exact Mass248.95
IUPAC Namechlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate
SMILESCCOC(=O)c1[c-]cncc1.Cl[Zn+]
InChIInChI=1S/C8H8NO2.ClH.Zn/c1-2-11-8(10)7-3-5-9-6-4-7;;/h3,5-6H,2H2,1H3;1H;/q-1;;+2/p-1
InChIKeyRVYGENKTJSWCMY-UHFFFAOYSA-M
XLogP1.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.00
LogP ≤ 51.75
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'}

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Related Compounds

chlorozinc(1+);ethyl 4H-pyridin-4-ide-3-carboxylate
CID 138967718
Methyl azocine-4-carboxylate
CID 70075217
methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate
CID 87212401
ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate
CID 129191072
ethyl (E)-2-ethenyl-4-ethenyliminobut-2-enoate
CID 169655132
methyl (1Z)-3-benzazocine-6-carboxylate
CID 173033530
methyl (6Z)-azocine-4-carboxylate
CID 173252582
(4-(Methoxycarbonyl)pyridin-3-yl)Zinc bromide
CID 133144794

Frequently Asked Questions

What is the IUPAC name of chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate?
The IUPAC name of chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate (CID 138967313) is chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate.
What is the SMILES notation for chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate?
The canonical SMILES for chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate is CCOC(=O)c1[c-]cncc1.Cl[Zn+].
What is the InChIKey of chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate?
The InChIKey is RVYGENKTJSWCMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8NO2.ClH.Zn/c1-2-11-8(10)7-3-5-9-6-4-7;;/h3,5-6H,2H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate?
chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate has a molecular weight of 251.00 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorozinc(1+);ethyl 3H-pyridin-3-ide-4-carboxylate is sourced from PubChem (CID 138967313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).