2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol

C13H12N2O4 — CID 135757905

IUPAC2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CCc2ccco2)c1
InChIInChI=1S/C13H12N2O4/c16-13-4-3-11(15(17)18)8-10(13)9-14-6-5-12-2-1-7-19-12/h1-4,7-9,16H,5-6H2/b14-9+
InChIKeyKQRATSAVDJINLZ-NTEUORMPSA-N
MW260.25 g/mol
LogP2.56
Rot. Bonds5

About 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol

2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol (PubChem CID 135757905) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol
PubChem CID135757905
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CCc2ccco2)c1
InChIInChI=1S/C13H12N2O4/c16-13-4-3-11(15(17)18)8-10(13)9-14-6-5-12-2-1-7-19-12/h1-4,7-9,16H,5-6H2/b14-9+
InChIKeyKQRATSAVDJINLZ-NTEUORMPSA-N
XLogP2.56
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol?
The IUPAC name of 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol (CID 135757905) is 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/CCc2ccco2)c1.
What is the InChIKey of 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol?
The InChIKey is KQRATSAVDJINLZ-NTEUORMPSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-13-4-3-11(15(17)18)8-10(13)9-14-6-5-12-2-1-7-19-12/h1-4,7-9,16H,5-6H2/b14-9+.
What are the key properties of 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol?
2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol has a molecular weight of 260.25 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol is sourced from PubChem (CID 135757905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).