methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate

C18H12BrN3O6 — CID 108733900

IUPACmethyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)c1C#N
InChIInChI=1S/C18H12BrN3O6/c1-8-14(18(26)27-2)12(6-20)15(28-8)21-13(23)7-22-16(24)10-4-3-9(19)5-11(10)17(22)25/h3-5H,7H2,1-2H3,(H,21,23)
InChIKeyDFFSEVBWEDEEPH-UHFFFAOYSA-N
MW446.21 g/mol
LogP2.24
Rot. Bonds4

About methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate

methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate (PubChem CID 108733900) has the molecular formula C18H12BrN3O6 and a molecular weight of 446.21 g/mol. Its IUPAC name is methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate
PubChem CID108733900
Molecular FormulaC18H12BrN3O6
Molecular Weight446.21 g/mol
Exact Mass444.99
IUPAC Namemethyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)c1C#N
InChIInChI=1S/C18H12BrN3O6/c1-8-14(18(26)27-2)12(6-20)15(28-8)21-13(23)7-22-16(24)10-4-3-9(19)5-11(10)17(22)25/h3-5H,7H2,1-2H3,(H,21,23)
InChIKeyDFFSEVBWEDEEPH-UHFFFAOYSA-N
XLogP2.24
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate
CID 108733987
diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate
CID 108739416
N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108762936
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
CID 108757360
methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757356
methyl 4-cyano-5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-2-methylfuran-3-carboxylate
CID 108781667
methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108757311
methyl 5-[3-(2-chlorophenoxy)propanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108802316
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502
N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
CID 108542690
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate (CID 108733900) is methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)c1C#N.
What is the InChIKey of methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate?
The InChIKey is DFFSEVBWEDEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O6/c1-8-14(18(26)27-2)12(6-20)15(28-8)21-13(23)7-22-16(24)10-4-3-9(19)5-11(10)17(22)25/h3-5H,7H2,1-2H3,(H,21,23).
What are the key properties of methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate?
methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate has a molecular weight of 446.21 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108733900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).