methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate

C16H13Cl2F2IN4O4 — CID 157301933

IUPACmethyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate
SMILESC=Cc1c(C(=O)OC)nc(Cl)c(F)c1N.COC(=O)c1nc(Cl)c(F)c(N)c1I
InChIInChI=1S/C9H8ClFN2O2.C7H5ClFIN2O2/c1-3-4-6(12)5(11)8(10)13-7(4)9(14)15-2;1-14-7(13)5-3(10)4(11)2(9)6(8)12-5/h3H,1H2,2H3,(H2,12,13);1H3,(H2,11,12)
InChIKeyBBZTVQATWYTLIB-UHFFFAOYSA-N
MW561.11 g/mol
LogP3.73
Rot. Bonds3

About methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate

methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate (PubChem CID 157301933) has the molecular formula C16H13Cl2F2IN4O4 and a molecular weight of 561.11 g/mol. Its IUPAC name is methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate
PubChem CID157301933
Molecular FormulaC16H13Cl2F2IN4O4
Molecular Weight561.11 g/mol
Exact Mass559.93
IUPAC Namemethyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate
SMILESC=Cc1c(C(=O)OC)nc(Cl)c(F)c1N.COC(=O)c1nc(Cl)c(F)c(N)c1I
InChIInChI=1S/C9H8ClFN2O2.C7H5ClFIN2O2/c1-3-4-6(12)5(11)8(10)13-7(4)9(14)15-2;1-14-7(13)5-3(10)4(11)2(9)6(8)12-5/h3H,1H2,2H3,(H2,12,13);1H3,(H2,11,12)
InChIKeyBBZTVQATWYTLIB-UHFFFAOYSA-N
XLogP3.73
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.11
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate (CID 157301933) is methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate is C=Cc1c(C(=O)OC)nc(Cl)c(F)c1N.COC(=O)c1nc(Cl)c(F)c(N)c1I.
What is the InChIKey of methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate?
The InChIKey is BBZTVQATWYTLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O2.C7H5ClFIN2O2/c1-3-4-6(12)5(11)8(10)13-7(4)9(14)15-2;1-14-7(13)5-3(10)4(11)2(9)6(8)12-5/h3H,1H2,2H3,(H2,12,13);1H3,(H2,11,12).
What are the key properties of methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate?
methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate has a molecular weight of 561.11 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-chloro-3-ethenyl-5-fluoropyridine-2-carboxylate;methyl 4-amino-6-chloro-5-fluoro-3-iodopyridine-2-carboxylate is sourced from PubChem (CID 157301933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).