1-(5-nitrofuran-2-yl)-N-phenylmethanimine

C11H8N2O3 — CID 9077

IUPAC1-(5-nitrofuran-2-yl)-N-phenylmethanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccccc2)o1
InChIInChI=1S/C11H8N2O3/c14-13(15)11-7-6-10(16-11)8-12-9-4-2-1-3-5-9/h1-8H/b12-8+
InChIKeyOQWZYCADSKTIOH-XYOKQWHBSA-N
MW216.20 g/mol
LogP2.94
Rot. Bonds3

About 1-(5-nitrofuran-2-yl)-N-phenylmethanimine

1-(5-nitrofuran-2-yl)-N-phenylmethanimine (PubChem CID 9077) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 1-(5-nitrofuran-2-yl)-N-phenylmethanimine.

Molecular Properties

Compound Name1-(5-nitrofuran-2-yl)-N-phenylmethanimine
PubChem CID9077
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name1-(5-nitrofuran-2-yl)-N-phenylmethanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccccc2)o1
InChIInChI=1S/C11H8N2O3/c14-13(15)11-7-6-10(16-11)8-12-9-4-2-1-3-5-9/h1-8H/b12-8+
InChIKeyOQWZYCADSKTIOH-XYOKQWHBSA-N
XLogP2.94
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(5-nitrofuran-2-yl)-N-phenylmethanimine?
The IUPAC name of 1-(5-nitrofuran-2-yl)-N-phenylmethanimine (CID 9077) is 1-(5-nitrofuran-2-yl)-N-phenylmethanimine.
What is the SMILES notation for 1-(5-nitrofuran-2-yl)-N-phenylmethanimine?
The canonical SMILES for 1-(5-nitrofuran-2-yl)-N-phenylmethanimine is O=[N+]([O-])c1ccc(/C=N/c2ccccc2)o1.
What is the InChIKey of 1-(5-nitrofuran-2-yl)-N-phenylmethanimine?
The InChIKey is OQWZYCADSKTIOH-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-13(15)11-7-6-10(16-11)8-12-9-4-2-1-3-5-9/h1-8H/b12-8+.
What are the key properties of 1-(5-nitrofuran-2-yl)-N-phenylmethanimine?
1-(5-nitrofuran-2-yl)-N-phenylmethanimine has a molecular weight of 216.20 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrofuran-2-yl)-N-phenylmethanimine is sourced from PubChem (CID 9077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).