methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide

C14H12Cl2FIN2O4 — CID 159623363

IUPACmethyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide
SMILESCOC(=O)c1cc(Cl)cc(F)n1.COC(=O)c1cc(Cl)ccn1.I
InChIInChI=1S/C7H5ClFNO2.C7H6ClNO2.HI/c1-12-7(11)5-2-4(8)3-6(9)10-5;1-11-7(10)6-4-5(8)2-3-9-6;/h2-3H,1H3;2-4H,1H3;1H
InChIKeyAOFPZZPWUSAQJP-UHFFFAOYSA-N
MW489.07 g/mol
LogP3.80
Rot. Bonds2

About methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide

methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide (PubChem CID 159623363) has the molecular formula C14H12Cl2FIN2O4 and a molecular weight of 489.07 g/mol. Its IUPAC name is methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide
PubChem CID159623363
Molecular FormulaC14H12Cl2FIN2O4
Molecular Weight489.07 g/mol
Exact Mass487.92
IUPAC Namemethyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide
SMILESCOC(=O)c1cc(Cl)cc(F)n1.COC(=O)c1cc(Cl)ccn1.I
InChIInChI=1S/C7H5ClFNO2.C7H6ClNO2.HI/c1-12-7(11)5-2-4(8)3-6(9)10-5;1-11-7(10)6-4-5(8)2-3-9-6;/h2-3H,1H3;2-4H,1H3;1H
InChIKeyAOFPZZPWUSAQJP-UHFFFAOYSA-N
XLogP3.80
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.07
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
(4-methoxycarbonylphenyl) 4-chloropyridine-2-carboxylate
CID 7802632
methyl 4-bromo-6-fluoropyridine-2-carboxylate
CID 122715501
methyl 4-(4-fluorophenyl)pyridine-2-carboxylate
CID 54226711
methyl 4-methylpyridine-2-carboxylate
CID 10920693
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8588920
2-(2-methoxyethoxy)ethyl 4-chloropyridine-2-carboxylate
CID 104567564
methyl 4-aminopyridine-2-carboxylate
CID 3759117
carbon dioxide;methyl 4-chloro-6-methylpyridine-2-carboxylate
CID 158534965
methyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 12784958
1-(4-chloro-2-pyridinyl)-2-(4-methoxyphenyl)ethane-1,2-dione
CID 59763976
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide?
The IUPAC name of methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide (CID 159623363) is methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide.
What is the SMILES notation for methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide?
The canonical SMILES for methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide is COC(=O)c1cc(Cl)cc(F)n1.COC(=O)c1cc(Cl)ccn1.I.
What is the InChIKey of methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide?
The InChIKey is AOFPZZPWUSAQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNO2.C7H6ClNO2.HI/c1-12-7(11)5-2-4(8)3-6(9)10-5;1-11-7(10)6-4-5(8)2-3-9-6;/h2-3H,1H3;2-4H,1H3;1H.
What are the key properties of methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide?
methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide has a molecular weight of 489.07 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-fluoropyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate;hydroiodide is sourced from PubChem (CID 159623363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).