4-[(5-nitrofuran-2-yl)methylideneamino]aniline

C11H9N3O3 — CID 54597944

IUPAC4-[(5-nitrofuran-2-yl)methylideneamino]aniline
SMILESNc1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C11H9N3O3/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-7H,12H2/b13-7+
InChIKeyOFTFXVYHMTUUDT-NTUHNPAUSA-N
MW231.21 g/mol
LogP2.52
Rot. Bonds3

About 4-[(5-nitrofuran-2-yl)methylideneamino]aniline

4-[(5-nitrofuran-2-yl)methylideneamino]aniline (PubChem CID 54597944) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 4-[(5-nitrofuran-2-yl)methylideneamino]aniline.

Molecular Properties

Compound Name4-[(5-nitrofuran-2-yl)methylideneamino]aniline
PubChem CID54597944
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name4-[(5-nitrofuran-2-yl)methylideneamino]aniline
SMILESNc1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C11H9N3O3/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-7H,12H2/b13-7+
InChIKeyOFTFXVYHMTUUDT-NTUHNPAUSA-N
XLogP2.52
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

N-(4-ethylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 23825355
N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 71329734
4-[(4-nitrophenyl)iminomethyl]aniline
CID 15515058
(1E)-1-[(5-nitrofuran-2-yl)methylidene]guanidine
CID 122707394
N-(3-chloro-4-piperidin-1-ylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 4576176
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile
CID 71626899
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
azane;5-nitrofuran-2-carbaldehyde
CID 174516774
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
CID 122707400
6-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 134117140

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitrofuran-2-yl)methylideneamino]aniline?
The IUPAC name of 4-[(5-nitrofuran-2-yl)methylideneamino]aniline (CID 54597944) is 4-[(5-nitrofuran-2-yl)methylideneamino]aniline.
What is the SMILES notation for 4-[(5-nitrofuran-2-yl)methylideneamino]aniline?
The canonical SMILES for 4-[(5-nitrofuran-2-yl)methylideneamino]aniline is Nc1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-[(5-nitrofuran-2-yl)methylideneamino]aniline?
The InChIKey is OFTFXVYHMTUUDT-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H9N3O3/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-7H,12H2/b13-7+.
What are the key properties of 4-[(5-nitrofuran-2-yl)methylideneamino]aniline?
4-[(5-nitrofuran-2-yl)methylideneamino]aniline has a molecular weight of 231.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitrofuran-2-yl)methylideneamino]aniline is sourced from PubChem (CID 54597944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).