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

C12H10N4O4 — CID 6870715

IUPAC[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H10N4O4/c13-12(17)15-14-7-10-5-6-11(20-10)8-1-3-9(4-2-8)16(18)19/h1-7H,(H3,13,15,17)/b14-7+
InChIKeyJCZQBHYCARTJSB-VGOFMYFVSA-N
MW274.24 g/mol
LogP1.86
Rot. Bonds4

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

[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea (PubChem CID 6870715) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is [(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea
PubChem CID6870715
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H10N4O4/c13-12(17)15-14-7-10-5-6-11(20-10)8-1-3-9(4-2-8)16(18)19/h1-7H,(H3,13,15,17)/b14-7+
InChIKeyJCZQBHYCARTJSB-VGOFMYFVSA-N
XLogP1.86
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.86
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea?
The IUPAC name of [(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea (CID 6870715) is [(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea is NC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea?
The InChIKey is JCZQBHYCARTJSB-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H10N4O4/c13-12(17)15-14-7-10-5-6-11(20-10)8-1-3-9(4-2-8)16(18)19/h1-7H,(H3,13,15,17)/b14-7+.
What are the key properties of [(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea?
[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea has a molecular weight of 274.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea is sourced from PubChem (CID 6870715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).