N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine

C11H6Cl2N2O2S — CID 794746

IUPACN-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C11H6Cl2N2O2S/c12-9-3-1-7(5-10(9)13)14-6-8-2-4-11(18-8)15(16)17/h1-6H/b14-6+
InChIKeyQSBRKBITZPMVAH-MKMNVTDBSA-N
MW301.15 g/mol
LogP4.71
Rot. Bonds3

About N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine

N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 794746) has the molecular formula C11H6Cl2N2O2S and a molecular weight of 301.15 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID794746
Molecular FormulaC11H6Cl2N2O2S
Molecular Weight301.15 g/mol
Exact Mass299.95
IUPAC NameN-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C11H6Cl2N2O2S/c12-9-3-1-7(5-10(9)13)14-6-8-2-4-11(18-8)15(16)17/h1-6H/b14-6+
InChIKeyQSBRKBITZPMVAH-MKMNVTDBSA-N
XLogP4.71
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 54.71
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-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine (CID 794746) is N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine is O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is QSBRKBITZPMVAH-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H6Cl2N2O2S/c12-9-3-1-7(5-10(9)13)14-6-8-2-4-11(18-8)15(16)17/h1-6H/b14-6+.
What are the key properties of N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 301.15 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 794746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).