N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide

C13H10N4O6 — CID 6155659

IUPACN-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide
SMILESC/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C13H10N4O6/c1-8(12-3-2-4-23-12)14-15-13(18)9-5-10(16(19)20)7-11(6-9)17(21)22/h2-7H,1H3,(H,15,18)/b14-8+
InChIKeyUXMPVTIAOZIAGQ-RIYZIHGNSA-N
MW318.25 g/mol
LogP2.25
Rot. Bonds5

About N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide

N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide (PubChem CID 6155659) has the molecular formula C13H10N4O6 and a molecular weight of 318.25 g/mol. Its IUPAC name is N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide
PubChem CID6155659
Molecular FormulaC13H10N4O6
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC NameN-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide
SMILESC/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C13H10N4O6/c1-8(12-3-2-4-23-12)14-15-13(18)9-5-10(16(19)20)7-11(6-9)17(21)22/h2-7H,1H3,(H,15,18)/b14-8+
InChIKeyUXMPVTIAOZIAGQ-RIYZIHGNSA-N
XLogP2.25
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.25
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'}

Analyze N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide?
The IUPAC name of N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide (CID 6155659) is N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide is C/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide?
The InChIKey is UXMPVTIAOZIAGQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H10N4O6/c1-8(12-3-2-4-23-12)14-15-13(18)9-5-10(16(19)20)7-11(6-9)17(21)22/h2-7H,1H3,(H,15,18)/b14-8+.
What are the key properties of N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide?
N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide has a molecular weight of 318.25 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(furan-2-yl)ethylideneamino]-3,5-dinitrobenzamide is sourced from PubChem (CID 6155659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).