N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine

C13H12N2O2S — CID 123849419

IUPACN-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCCc1ccccc1/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H12N2O2S/c1-2-10-5-3-4-6-12(10)14-9-11-7-8-13(18-11)15(16)17/h3-9H,2H2,1H3/b14-9+
InChIKeyOYDUQMMSYSZRNH-NTEUORMPSA-N
MW260.32 g/mol
LogP3.97
Rot. Bonds4

About N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine

N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 123849419) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID123849419
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC NameN-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCCc1ccccc1/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H12N2O2S/c1-2-10-5-3-4-6-12(10)14-9-11-7-8-13(18-11)15(16)17/h3-9H,2H2,1H3/b14-9+
InChIKeyOYDUQMMSYSZRNH-NTEUORMPSA-N
XLogP3.97
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine (CID 123849419) is N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine is CCc1ccccc1/N=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is OYDUQMMSYSZRNH-NTEUORMPSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-2-10-5-3-4-6-12(10)14-9-11-7-8-13(18-11)15(16)17/h3-9H,2H2,1H3/b14-9+.
What are the key properties of N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 260.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 123849419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).