N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine

C12H9ClN2O2S — CID 693468

IUPACN-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCc1c(Cl)cccc1/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H9ClN2O2S/c1-8-10(13)3-2-4-11(8)14-7-9-5-6-12(18-9)15(16)17/h2-7H,1H3/b14-7+
InChIKeyLCFMMCZJLLMLQO-VGOFMYFVSA-N
MW280.74 g/mol
LogP4.37
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine

N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 693468) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID693468
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC NameN-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCc1c(Cl)cccc1/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H9ClN2O2S/c1-8-10(13)3-2-4-11(8)14-7-9-5-6-12(18-9)15(16)17/h2-7H,1H3/b14-7+
InChIKeyLCFMMCZJLLMLQO-VGOFMYFVSA-N
XLogP4.37
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 54.37
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'}

Analyze N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine (CID 693468) is N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine is Cc1c(Cl)cccc1/N=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is LCFMMCZJLLMLQO-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c1-8-10(13)3-2-4-11(8)14-7-9-5-6-12(18-9)15(16)17/h2-7H,1H3/b14-7+.
What are the key properties of N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine?
N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 280.74 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 693468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).