3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one

C12H8N4O4 — CID 56696596

IUPAC3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H8N4O4/c17-12-14-9-3-1-2-4-10(9)15(12)13-7-8-5-6-11(20-8)16(18)19/h1-7H,(H,14,17)/b13-7+
InChIKeyQGLJLZGBLCBWIC-NTUHNPAUSA-N
MW272.22 g/mol
LogP1.71
Rot. Bonds3

About 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one

3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one (PubChem CID 56696596) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one
PubChem CID56696596
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H8N4O4/c17-12-14-9-3-1-2-4-10(9)15(12)13-7-8-5-6-11(20-8)16(18)19/h1-7H,(H,14,17)/b13-7+
InChIKeyQGLJLZGBLCBWIC-NTUHNPAUSA-N
XLogP1.71
TPSA106.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.71
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

2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
CID 54611520
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6604200
2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-, sodium salt (1:1)
CID 77176029
3-[(5-nitrofuran-2-yl)methylideneamino]-N,4-diphenyl-1,3-thiazol-2-imine
CID 23908093
3-[[5-(dimethylamino)furan-2-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3888838
N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23818844
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349691
4-(2-fluorophenyl)-N-(4-fluorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23790253
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 86294905
(Z)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1-(2-nitrophenyl)methanimine
CID 6435289
N-(4-fluorophenyl)-4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23828143
8-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2525139

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one (CID 56696596) is 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one?
The InChIKey is QGLJLZGBLCBWIC-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H8N4O4/c17-12-14-9-3-1-2-4-10(9)15(12)13-7-8-5-6-11(20-8)16(18)19/h1-7H,(H,14,17)/b13-7+.
What are the key properties of 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one?
3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one has a molecular weight of 272.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1H-benzimidazol-2-one is sourced from PubChem (CID 56696596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).