methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate

C15H7ClF2N2O4 — CID 156858410

IUPACmethyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(F)c(F)c(N2C(=O)c3ccccc3C2=O)c1Cl
InChIInChI=1S/C15H7ClF2N2O4/c1-24-15(23)10-8(16)11(9(17)12(18)19-10)20-13(21)6-4-2-3-5-7(6)14(20)22/h2-5H,1H3
InChIKeyLJNRTMFXFDEAEF-UHFFFAOYSA-N
MW352.68 g/mol
LogP2.60
Rot. Bonds2

About methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate

methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate (PubChem CID 156858410) has the molecular formula C15H7ClF2N2O4 and a molecular weight of 352.68 g/mol. Its IUPAC name is methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate
PubChem CID156858410
Molecular FormulaC15H7ClF2N2O4
Molecular Weight352.68 g/mol
Exact Mass352.01
IUPAC Namemethyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(F)c(F)c(N2C(=O)c3ccccc3C2=O)c1Cl
InChIInChI=1S/C15H7ClF2N2O4/c1-24-15(23)10-8(16)11(9(17)12(18)19-10)20-13(21)6-4-2-3-5-7(6)14(20)22/h2-5H,1H3
InChIKeyLJNRTMFXFDEAEF-UHFFFAOYSA-N
XLogP2.60
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate?
The IUPAC name of methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate (CID 156858410) is methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate is COC(=O)c1nc(F)c(F)c(N2C(=O)c3ccccc3C2=O)c1Cl.
What is the InChIKey of methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate?
The InChIKey is LJNRTMFXFDEAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF2N2O4/c1-24-15(23)10-8(16)11(9(17)12(18)19-10)20-13(21)6-4-2-3-5-7(6)14(20)22/h2-5H,1H3.
What are the key properties of methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate?
methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate has a molecular weight of 352.68 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(1,3-dioxoisoindol-2-yl)-5,6-difluoropyridine-2-carboxylate is sourced from PubChem (CID 156858410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).