N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C13H9N3O6 — CID 6902142

IUPACN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H9N3O6/c17-13(8-1-3-10-11(5-8)21-7-20-10)15-14-6-9-2-4-12(22-9)16(18)19/h1-6H,7H2,(H,15,17)/b14-6+
InChIKeyHXCWQLQHHNBGLV-MKMNVTDBSA-N
MW303.23 g/mol
LogP1.68
Rot. Bonds4

About N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6902142) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6902142
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H9N3O6/c17-13(8-1-3-10-11(5-8)21-7-20-10)15-14-6-9-2-4-12(22-9)16(18)19/h1-6H,7H2,(H,15,17)/b14-6+
InChIKeyHXCWQLQHHNBGLV-MKMNVTDBSA-N
XLogP1.68
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 51.68
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 N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6902142) is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HXCWQLQHHNBGLV-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H9N3O6/c17-13(8-1-3-10-11(5-8)21-7-20-10)15-14-6-9-2-4-12(22-9)16(18)19/h1-6H,7H2,(H,15,17)/b14-6+.
What are the key properties of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 303.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6902142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).