N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide

C17H9Cl4N3O4 — CID 108762781

IUPACN-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1oc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(C#N)c1C
InChIInChI=1S/C17H9Cl4N3O4/c1-5-6(2)28-15(7(5)3-22)23-8(25)4-24-16(26)9-10(17(24)27)12(19)14(21)13(20)11(9)18/h4H2,1-2H3,(H,23,25)
InChIKeyZWLWSWPFMIQWFT-UHFFFAOYSA-N
MW461.09 g/mol
LogP4.62
Rot. Bonds3

About N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide

N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 108762781) has the molecular formula C17H9Cl4N3O4 and a molecular weight of 461.09 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID108762781
Molecular FormulaC17H9Cl4N3O4
Molecular Weight461.09 g/mol
Exact Mass458.93
IUPAC NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1oc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(C#N)c1C
InChIInChI=1S/C17H9Cl4N3O4/c1-5-6(2)28-15(7(5)3-22)23-8(25)4-24-16(26)9-10(17(24)27)12(19)14(21)13(20)11(9)18/h4H2,1-2H3,(H,23,25)
InChIKeyZWLWSWPFMIQWFT-UHFFFAOYSA-N
XLogP4.62
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.09
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43465994
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 114681461
N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide
CID 108762791
2-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
CID 9458920
N-(3-chloro-2-methylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
CID 46497724
2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789579
(2R)-2-amino-3-[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61146954
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]acetamide
CID 55600995
2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]-ethylamino]acetic acid
CID 61011895
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-(4-sulfamoylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 16595951
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 78832981
4-(5-chloro-2-methoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)-4-oxobutanamide
CID 108740247

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide (CID 108762781) is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide is Cc1oc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is ZWLWSWPFMIQWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl4N3O4/c1-5-6(2)28-15(7(5)3-22)23-8(25)4-24-16(26)9-10(17(24)27)12(19)14(21)13(20)11(9)18/h4H2,1-2H3,(H,23,25).
What are the key properties of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 461.09 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 108762781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).