1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea

C16H12N4O4 — CID 11404540

IUPAC1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)Nc1cccc2ccccc12
InChIInChI=1S/C16H12N4O4/c21-16(19-17-10-12-8-9-15(24-12)20(22)23)18-14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,18,19,21)/b17-10+
InChIKeyHELXWTMEJRERRO-LICLKQGHSA-N
MW324.30 g/mol
LogP3.50
Rot. Bonds4

About 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea

1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea (PubChem CID 11404540) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
PubChem CID11404540
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)Nc1cccc2ccccc12
InChIInChI=1S/C16H12N4O4/c21-16(19-17-10-12-8-9-15(24-12)20(22)23)18-14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,18,19,21)/b17-10+
InChIKeyHELXWTMEJRERRO-LICLKQGHSA-N
XLogP3.50
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea 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 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea?
The IUPAC name of 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea (CID 11404540) is 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea.
What is the SMILES notation for 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea?
The canonical SMILES for 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)Nc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea?
The InChIKey is HELXWTMEJRERRO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-16(19-17-10-12-8-9-15(24-12)20(22)23)18-14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,18,19,21)/b17-10+.
What are the key properties of 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea?
1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea has a molecular weight of 324.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea is sourced from PubChem (CID 11404540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).