2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

C21H15N3O6 — CID 39753467

IUPAC2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C21H15N3O6/c1-12-4-6-14(24(28)29)10-18(12)22-19(25)13-5-7-16-17(9-13)21(27)23(20(16)26)11-15-3-2-8-30-15/h2-10H,11H2,1H3,(H,22,25)
InChIKeyZHRTUWPRIXYMPU-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.54
Rot. Bonds5

About 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 39753467) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID39753467
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C21H15N3O6/c1-12-4-6-14(24(28)29)10-18(12)22-19(25)13-5-7-16-17(9-13)21(27)23(20(16)26)11-15-3-2-8-30-15/h2-10H,11H2,1H3,(H,22,25)
InChIKeyZHRTUWPRIXYMPU-UHFFFAOYSA-N
XLogP3.54
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26909352
2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 43025507
N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536
methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate
CID 43013635
N-(2,3-dichlorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 46797627
4-(furan-2-ylmethylsulfamoyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 55347552
2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate
CID 7308211
N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 17296237
2-(furan-2-ylmethyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 26066325
N-(3,4-difluorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26364452
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
2-(furan-2-ylmethyl)-1,3-dioxo-N-[3-(pyridine-4-carbonylamino)phenyl]isoindole-5-carboxamide
CID 55610660

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (CID 39753467) is 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is ZHRTUWPRIXYMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c1-12-4-6-14(24(28)29)10-18(12)22-19(25)13-5-7-16-17(9-13)21(27)23(20(16)26)11-15-3-2-8-30-15/h2-10H,11H2,1H3,(H,22,25).
What are the key properties of 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 405.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 39753467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).