2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide

C14H11N3O6 — CID 1285782

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H11N3O6/c18-13(6-9-1-3-11-12(5-9)22-8-21-11)16-15-7-10-2-4-14(23-10)17(19)20/h1-5,7H,6,8H2,(H,16,18)
InChIKeyJCQLVWVLAIHTGL-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.61
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide (PubChem CID 1285782) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
PubChem CID1285782
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H11N3O6/c18-13(6-9-1-3-11-12(5-9)22-8-21-11)16-15-7-10-2-4-14(23-10)17(19)20/h1-5,7H,6,8H2,(H,16,18)
InChIKeyJCQLVWVLAIHTGL-UHFFFAOYSA-N
XLogP1.61
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide (CID 1285782) is 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide?
The InChIKey is JCQLVWVLAIHTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6/c18-13(6-9-1-3-11-12(5-9)22-8-21-11)16-15-7-10-2-4-14(23-10)17(19)20/h1-5,7H,6,8H2,(H,16,18).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide has a molecular weight of 317.26 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 1285782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).