(3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea

C12H9N5O4 — CID 10452903

IUPAC(3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea
SMILESO=C(/N=C/c1ccncc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9N5O4/c18-12(14-7-9-3-5-13-6-4-9)16-15-8-10-1-2-11(21-10)17(19)20/h1-8H,(H,16,18)/b14-7+,15-8+
InChIKeyVDTJFUDKFISQIE-IROCBMIISA-N
MW287.24 g/mol
LogP1.75
Rot. Bonds4

About (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea

(3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea (PubChem CID 10452903) has the molecular formula C12H9N5O4 and a molecular weight of 287.24 g/mol. Its IUPAC name is (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea.

Molecular Properties

Compound Name(3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea
PubChem CID10452903
Molecular FormulaC12H9N5O4
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Name(3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea
SMILESO=C(/N=C/c1ccncc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9N5O4/c18-12(14-7-9-3-5-13-6-4-9)16-15-8-10-1-2-11(21-10)17(19)20/h1-8H,(H,16,18)/b14-7+,15-8+
InChIKeyVDTJFUDKFISQIE-IROCBMIISA-N
XLogP1.75
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
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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Related Compounds

[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
5-bromo-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 5404739
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 6875630
4-[2-(5-nitrofuran-2-yl)ethenyl]pyridine
CID 131848791
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
2-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 3430896
N,N-dimethylformamide;[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 174920742
1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 5418895
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]morpholine-4-carboxamide
CID 6444719

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea?
The IUPAC name of (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea (CID 10452903) is (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea.
What is the SMILES notation for (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea?
The canonical SMILES for (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea is O=C(/N=C/c1ccncc1)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea?
The InChIKey is VDTJFUDKFISQIE-IROCBMIISA-N. The full InChI is InChI=1S/C12H9N5O4/c18-12(14-7-9-3-5-13-6-4-9)16-15-8-10-1-2-11(21-10)17(19)20/h1-8H,(H,16,18)/b14-7+,15-8+.
What are the key properties of (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea?
(3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea has a molecular weight of 287.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea is sourced from PubChem (CID 10452903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).