2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

C20H13N3O6 — CID 43025507

IUPAC2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H13N3O6/c24-18(21-13-4-6-14(7-5-13)23(27)28)12-3-8-16-17(10-12)20(26)22(19(16)25)11-15-2-1-9-29-15/h1-10H,11H2,(H,21,24)
InChIKeyKBLZAYSCTZBRAZ-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.24
Rot. Bonds5

About 2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 43025507) has the molecular formula C20H13N3O6 and a molecular weight of 391.34 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID43025507
Molecular FormulaC20H13N3O6
Molecular Weight391.34 g/mol
Exact Mass391.08
IUPAC Name2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H13N3O6/c24-18(21-13-4-6-14(7-5-13)23(27)28)12-3-8-16-17(10-12)20(26)22(19(16)25)11-15-2-1-9-29-15/h1-10H,11H2,(H,21,24)
InChIKeyKBLZAYSCTZBRAZ-UHFFFAOYSA-N
XLogP3.24
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.24
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

2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 39753467
N-(3,4-difluorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26364452
N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 17296237
2-(furan-2-ylmethyl)-1,3-dioxo-N-[3-(pyridine-4-carbonylamino)phenyl]isoindole-5-carboxamide
CID 55610660
2-(furan-2-ylmethyl)-1,3-dioxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 17361516
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360605
N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 91635167
N-(2,3-dichlorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 46797627
N-(2,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26909352
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83279146

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (CID 43025507) is 2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of 2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is KBLZAYSCTZBRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O6/c24-18(21-13-4-6-14(7-5-13)23(27)28)12-3-8-16-17(10-12)20(26)22(19(16)25)11-15-2-1-9-29-15/h1-10H,11H2,(H,21,24).
What are the key properties of 2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 391.34 g/mol, XLogP of 3.24, 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-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 43025507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).