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

C13H9N3O6 — CID 2355965

IUPACN-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccc([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)
InChIKeyHXCWQLQHHNBGLV-UHFFFAOYSA-N
MW303.23 g/mol
LogP1.68
Rot. Bonds4

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

N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 2355965) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID2355965
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC NameN-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccc([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)
InChIKeyHXCWQLQHHNBGLV-UHFFFAOYSA-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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Related Compounds

4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
3-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 721907
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 5404081
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5497765
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218347

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 2355965) is N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HXCWQLQHHNBGLV-UHFFFAOYSA-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).
What are the key properties of N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(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-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2355965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).