1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide

C13H12N2O4 — CID 10848905

IUPAC1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide
SMILESO=[N+]([O-])CC(c1ccccc1)/[N+]([O-])=C\c1ccco1
InChIInChI=1S/C13H12N2O4/c16-14(9-12-7-4-8-19-12)13(10-15(17)18)11-5-2-1-3-6-11/h1-9,13H,10H2/b14-9+
InChIKeyQAMMYAPTDLFQJA-NTEUORMPSA-N
MW260.25 g/mol
LogP2.23
Rot. Bonds5

About 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide

1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide (PubChem CID 10848905) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide.

Molecular Properties

Compound Name1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide
PubChem CID10848905
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide
SMILESO=[N+]([O-])CC(c1ccccc1)/[N+]([O-])=C\c1ccco1
InChIInChI=1S/C13H12N2O4/c16-14(9-12-7-4-8-19-12)13(10-15(17)18)11-5-2-1-3-6-11/h1-9,13H,10H2/b14-9+
InChIKeyQAMMYAPTDLFQJA-NTEUORMPSA-N
XLogP2.23
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide?
The IUPAC name of 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide (CID 10848905) is 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide.
What is the SMILES notation for 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide?
The canonical SMILES for 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide is O=[N+]([O-])CC(c1ccccc1)/[N+]([O-])=C\c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide?
The InChIKey is QAMMYAPTDLFQJA-NTEUORMPSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-14(9-12-7-4-8-19-12)13(10-15(17)18)11-5-2-1-3-6-11/h1-9,13H,10H2/b14-9+.
What are the key properties of 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide?
1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide has a molecular weight of 260.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N-(2-nitro-1-phenylethyl)methanimine oxide is sourced from PubChem (CID 10848905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).