N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine

C12H8N4O6S — CID 46502702

IUPACN-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCc1c(/N=C/c2ccc([N+](=O)[O-])s2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O6S/c1-7-10(4-8(14(17)18)5-11(7)15(19)20)13-6-9-2-3-12(23-9)16(21)22/h2-6H,1H3/b13-6+
InChIKeyBEFMOXCQUQDPCP-AWNIVKPZSA-N
MW336.29 g/mol
LogP3.53
Rot. Bonds5

About N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine

N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 46502702) has the molecular formula C12H8N4O6S and a molecular weight of 336.29 g/mol. Its IUPAC name is N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID46502702
Molecular FormulaC12H8N4O6S
Molecular Weight336.29 g/mol
Exact Mass336.02
IUPAC NameN-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCc1c(/N=C/c2ccc([N+](=O)[O-])s2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O6S/c1-7-10(4-8(14(17)18)5-11(7)15(19)20)13-6-9-2-3-12(23-9)16(21)22/h2-6H,1H3/b13-6+
InChIKeyBEFMOXCQUQDPCP-AWNIVKPZSA-N
XLogP3.53
TPSA141.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine (CID 46502702) is N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine is Cc1c(/N=C/c2ccc([N+](=O)[O-])s2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is BEFMOXCQUQDPCP-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H8N4O6S/c1-7-10(4-8(14(17)18)5-11(7)15(19)20)13-6-9-2-3-12(23-9)16(21)22/h2-6H,1H3/b13-6+.
What are the key properties of N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine?
N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 336.29 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3,5-dinitrophenyl)-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 46502702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).