N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine

C11H7ClN2O2S — CID 102458374

IUPACN-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2cccc(Cl)c2)s1
InChIInChI=1S/C11H7ClN2O2S/c12-8-2-1-3-9(6-8)13-7-10-4-5-11(17-10)14(15)16/h1-7H/b13-7+
InChIKeyLAGFUZUWOLTPJV-NTUHNPAUSA-N
MW266.71 g/mol
LogP4.06
Rot. Bonds3

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

N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 102458374) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID102458374
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC NameN-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2cccc(Cl)c2)s1
InChIInChI=1S/C11H7ClN2O2S/c12-8-2-1-3-9(6-8)13-7-10-4-5-11(17-10)14(15)16/h1-7H/b13-7+
InChIKeyLAGFUZUWOLTPJV-NTUHNPAUSA-N
XLogP4.06
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 54.06
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-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine (CID 102458374) is N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine is O=[N+]([O-])c1ccc(/C=N/c2cccc(Cl)c2)s1.
What is the InChIKey of N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is LAGFUZUWOLTPJV-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c12-8-2-1-3-9(6-8)13-7-10-4-5-11(17-10)14(15)16/h1-7H/b13-7+.
What are the key properties of N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 266.71 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 102458374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).