(E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine

C8H6N4O3 — CID 5324458

IUPAC(E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/n2ccnc2)o1
InChIInChI=1S/C8H6N4O3/c13-12(14)8-2-1-7(15-8)5-10-11-4-3-9-6-11/h1-6H/b10-5+
InChIKeyCCJWRDQDCASAIB-BJMVGYQFSA-N
MW206.16 g/mol
LogP1.27
Rot. Bonds3

About (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine

(E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine (PubChem CID 5324458) has the molecular formula C8H6N4O3 and a molecular weight of 206.16 g/mol. Its IUPAC name is (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine
PubChem CID5324458
Molecular FormulaC8H6N4O3
Molecular Weight206.16 g/mol
Exact Mass206.04
IUPAC Name(E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/n2ccnc2)o1
InChIInChI=1S/C8H6N4O3/c13-12(14)8-2-1-7(15-8)5-10-11-4-3-9-6-11/h1-6H/b10-5+
InChIKeyCCJWRDQDCASAIB-BJMVGYQFSA-N
XLogP1.27
TPSA86.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine?
The IUPAC name of (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine (CID 5324458) is (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine.
What is the SMILES notation for (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine?
The canonical SMILES for (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine is O=[N+]([O-])c1ccc(/C=N/n2ccnc2)o1.
What is the InChIKey of (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine?
The InChIKey is CCJWRDQDCASAIB-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H6N4O3/c13-12(14)8-2-1-7(15-8)5-10-11-4-3-9-6-11/h1-6H/b10-5+.
What are the key properties of (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine?
(E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine has a molecular weight of 206.16 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-imidazol-1-yl-1-(5-nitrofuran-2-yl)methanimine is sourced from PubChem (CID 5324458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).