[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea

C13H12N4O5 — CID 6882070

IUPAC[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=O)o1
InChIInChI=1S/C13H12N4O5/c1-21-12-6-8(17(19)20)2-4-10(12)11-5-3-9(22-11)7-15-16-13(14)18/h2-7H,1H3,(H3,14,16,18)/b15-7+
InChIKeyUTTQLKOMYHTDIN-VIZOYTHASA-N
MW304.26 g/mol
LogP1.87
Rot. Bonds5

About [(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea

[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea (PubChem CID 6882070) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is [(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea
PubChem CID6882070
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=O)o1
InChIInChI=1S/C13H12N4O5/c1-21-12-6-8(17(19)20)2-4-10(12)11-5-3-9(22-11)7-15-16-13(14)18/h2-7H,1H3,(H3,14,16,18)/b15-7+
InChIKeyUTTQLKOMYHTDIN-VIZOYTHASA-N
XLogP1.87
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
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)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea?
The IUPAC name of [(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea (CID 6882070) is [(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=O)o1.
What is the InChIKey of [(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea?
The InChIKey is UTTQLKOMYHTDIN-VIZOYTHASA-N. The full InChI is InChI=1S/C13H12N4O5/c1-21-12-6-8(17(19)20)2-4-10(12)11-5-3-9(22-11)7-15-16-13(14)18/h2-7H,1H3,(H3,14,16,18)/b15-7+.
What are the key properties of [(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea?
[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea has a molecular weight of 304.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]urea is sourced from PubChem (CID 6882070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).