diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate

C21H19N3O10 — CID 108739416

IUPACdiethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1C(=O)OCC
InChIInChI=1S/C21H19N3O10/c1-4-32-20(28)15-10(3)34-17(16(15)21(29)33-5-2)22-14(25)9-23-18(26)12-7-6-11(24(30)31)8-13(12)19(23)27/h6-8H,4-5,9H2,1-3H3,(H,22,25)
InChIKeyFSEKPBGXXFQCNE-UHFFFAOYSA-N
MW473.39 g/mol
LogP2.08
Rot. Bonds8

About diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate

diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate (PubChem CID 108739416) has the molecular formula C21H19N3O10 and a molecular weight of 473.39 g/mol. Its IUPAC name is diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate
PubChem CID108739416
Molecular FormulaC21H19N3O10
Molecular Weight473.39 g/mol
Exact Mass473.11
IUPAC Namediethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1C(=O)OCC
InChIInChI=1S/C21H19N3O10/c1-4-32-20(28)15-10(3)34-17(16(15)21(29)33-5-2)22-14(25)9-23-18(26)12-7-6-11(24(30)31)8-13(12)19(23)27/h6-8H,4-5,9H2,1-3H3,(H,22,25)
InChIKeyFSEKPBGXXFQCNE-UHFFFAOYSA-N
XLogP2.08
TPSA175.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1300340
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
tert-butyl N-[2-[4-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916984
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931020
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917184
N-(2,5-dimethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2233759
[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate
CID 17341865
methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108733900

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate (CID 108739416) is diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate?
The InChIKey is FSEKPBGXXFQCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O10/c1-4-32-20(28)15-10(3)34-17(16(15)21(29)33-5-2)22-14(25)9-23-18(26)12-7-6-11(24(30)31)8-13(12)19(23)27/h6-8H,4-5,9H2,1-3H3,(H,22,25).
What are the key properties of diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate?
diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate has a molecular weight of 473.39 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]furan-3,4-dicarboxylate is sourced from PubChem (CID 108739416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).