2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide

C13H11N5O6 — CID 6872741

IUPAC2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESO=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11N5O6/c19-12(8-14-9-2-1-3-10(6-9)17(20)21)16-15-7-11-4-5-13(24-11)18(22)23/h1-7,14H,8H2,(H,16,19)/b15-7+
InChIKeyOTCNRYJGZMAWRN-VIZOYTHASA-N
MW333.26 g/mol
LogP1.66
Rot. Bonds7

About 2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide

2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (PubChem CID 6872741) has the molecular formula C13H11N5O6 and a molecular weight of 333.26 g/mol. Its IUPAC name is 2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
PubChem CID6872741
Molecular FormulaC13H11N5O6
Molecular Weight333.26 g/mol
Exact Mass333.07
IUPAC Name2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESO=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11N5O6/c19-12(8-14-9-2-1-3-10(6-9)17(20)21)16-15-7-11-4-5-13(24-11)18(22)23/h1-7,14H,8H2,(H,16,19)/b15-7+
InChIKeyOTCNRYJGZMAWRN-VIZOYTHASA-N
XLogP1.66
TPSA152.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (CID 6872741) is 2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
The InChIKey is OTCNRYJGZMAWRN-VIZOYTHASA-N. The full InChI is InChI=1S/C13H11N5O6/c19-12(8-14-9-2-1-3-10(6-9)17(20)21)16-15-7-11-4-5-13(24-11)18(22)23/h1-7,14H,8H2,(H,16,19)/b15-7+.
What are the key properties of 2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide has a molecular weight of 333.26 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitroanilino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6872741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).