N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide

C12H10N2O3S — CID 164618265

IUPACN-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide
SMILESO=[N+]([O-])c1ccc(/C=[N+](\[O-])Cc2ccccc2)s1
InChIInChI=1S/C12H10N2O3S/c15-13(8-10-4-2-1-3-5-10)9-11-6-7-12(18-11)14(16)17/h1-7,9H,8H2/b13-9-
InChIKeyFDWHGKUVSWGAIR-LCYFTJDESA-N
MW262.29 g/mol
LogP2.79
Rot. Bonds4

About N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide

N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide (PubChem CID 164618265) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide
PubChem CID164618265
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC NameN-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide
SMILESO=[N+]([O-])c1ccc(/C=[N+](\[O-])Cc2ccccc2)s1
InChIInChI=1S/C12H10N2O3S/c15-13(8-10-4-2-1-3-5-10)9-11-6-7-12(18-11)14(16)17/h1-7,9H,8H2/b13-9-
InChIKeyFDWHGKUVSWGAIR-LCYFTJDESA-N
XLogP2.79
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.79
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
The IUPAC name of N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide (CID 164618265) is N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide.
What is the SMILES notation for N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
The canonical SMILES for N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide is O=[N+]([O-])c1ccc(/C=[N+](\[O-])Cc2ccccc2)s1.
What is the InChIKey of N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
The InChIKey is FDWHGKUVSWGAIR-LCYFTJDESA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-13(8-10-4-2-1-3-5-10)9-11-6-7-12(18-11)14(16)17/h1-7,9H,8H2/b13-9-.
What are the key properties of N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide has a molecular weight of 262.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide is sourced from PubChem (CID 164618265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).