N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline

C12H11N3O3 — CID 5333847

IUPACN-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline
SMILESCN(/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C12H11N3O3/c1-14(10-5-3-2-4-6-10)13-9-11-7-8-12(18-11)15(16)17/h2-9H,1H3/b13-9+
InChIKeyFBNFLHMGTZRYOE-UKTHLTGXSA-N
MW245.24 g/mol
LogP2.66
Rot. Bonds4

About N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline

N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline (PubChem CID 5333847) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline.

Molecular Properties

Compound NameN-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline
PubChem CID5333847
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC NameN-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline
SMILESCN(/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C12H11N3O3/c1-14(10-5-3-2-4-6-10)13-9-11-7-8-12(18-11)15(16)17/h2-9H,1H3/b13-9+
InChIKeyFBNFLHMGTZRYOE-UKTHLTGXSA-N
XLogP2.66
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline?
The IUPAC name of N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline (CID 5333847) is N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline.
What is the SMILES notation for N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline?
The canonical SMILES for N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline is CN(/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline?
The InChIKey is FBNFLHMGTZRYOE-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-14(10-5-3-2-4-6-10)13-9-11-7-8-12(18-11)15(16)17/h2-9H,1H3/b13-9+.
What are the key properties of N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline?
N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline has a molecular weight of 245.24 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]aniline is sourced from PubChem (CID 5333847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).