N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine

C12H9N3O4S — CID 2245546

IUPACN-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4S/c1-8-2-3-9(6-11(8)14(16)17)13-7-10-4-5-12(20-10)15(18)19/h2-7H,1H3/b13-7+
InChIKeyPEMCMVVFFGNBJE-NTUHNPAUSA-N
MW291.29 g/mol
LogP3.62
Rot. Bonds4

About N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine

N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 2245546) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID2245546
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC NameN-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4S/c1-8-2-3-9(6-11(8)14(16)17)13-7-10-4-5-12(20-10)15(18)19/h2-7H,1H3/b13-7+
InChIKeyPEMCMVVFFGNBJE-NTUHNPAUSA-N
XLogP3.62
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine (CID 2245546) is N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine is Cc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is PEMCMVVFFGNBJE-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-8-2-3-9(6-11(8)14(16)17)13-7-10-4-5-12(20-10)15(18)19/h2-7H,1H3/b13-7+.
What are the key properties of N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 291.29 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 2245546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).