N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine

C13H12N2O2S — CID 785648

IUPACN-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)c(C)c1
InChIInChI=1S/C13H12N2O2S/c1-9-3-5-12(10(2)7-9)14-8-11-4-6-13(18-11)15(16)17/h3-8H,1-2H3/b14-8+
InChIKeyYBJHRYDAQDXUDF-RIYZIHGNSA-N
MW260.32 g/mol
LogP4.02
Rot. Bonds3

About N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine

N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 785648) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID785648
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC NameN-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)c(C)c1
InChIInChI=1S/C13H12N2O2S/c1-9-3-5-12(10(2)7-9)14-8-11-4-6-13(18-11)15(16)17/h3-8H,1-2H3/b14-8+
InChIKeyYBJHRYDAQDXUDF-RIYZIHGNSA-N
XLogP4.02
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 54.02
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-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine (CID 785648) is N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine is Cc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is YBJHRYDAQDXUDF-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-3-5-12(10(2)7-9)14-8-11-4-6-13(18-11)15(16)17/h3-8H,1-2H3/b14-8+.
What are the key properties of N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 260.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 785648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).