2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile

C12H7N3O3 — CID 71626899

IUPAC2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile
SMILESN#Cc1ccccc1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H7N3O3/c13-7-9-3-1-2-4-11(9)14-8-10-5-6-12(18-10)15(16)17/h1-6,8H/b14-8+
InChIKeyXEWHYAFNZJSMRK-RIYZIHGNSA-N
MW241.21 g/mol
LogP2.81
Rot. Bonds3

About 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile

2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile (PubChem CID 71626899) has the molecular formula C12H7N3O3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile
PubChem CID71626899
Molecular FormulaC12H7N3O3
Molecular Weight241.21 g/mol
Exact Mass241.05
IUPAC Name2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile
SMILESN#Cc1ccccc1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H7N3O3/c13-7-9-3-1-2-4-11(9)14-8-10-5-6-12(18-10)15(16)17/h1-6,8H/b14-8+
InChIKeyXEWHYAFNZJSMRK-RIYZIHGNSA-N
XLogP2.81
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
CID 122707400
(Z)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1-(2-nitrophenyl)methanimine
CID 6435289
4-[(5-nitrofuran-2-yl)methylideneamino]aniline
CID 54597944
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
1-(5-nitrofuran-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 23967821
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyridin-2-amine
CID 5339902
N-(4-ethylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 23825355
2-[[2-[(2-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile
CID 67428340
4-[(2-nitrophenyl)iminomethyl]benzonitrile
CID 11594011
2-[(3-hydroxy-2-benzofuran-1-yl)methylideneamino]benzonitrile
CID 2768541

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile?
The IUPAC name of 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile (CID 71626899) is 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile.
What is the SMILES notation for 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile?
The canonical SMILES for 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile is N#Cc1ccccc1/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile?
The InChIKey is XEWHYAFNZJSMRK-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H7N3O3/c13-7-9-3-1-2-4-11(9)14-8-10-5-6-12(18-10)15(16)17/h1-6,8H/b14-8+.
What are the key properties of 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile?
2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile has a molecular weight of 241.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 71626899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).