N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide

C9H12N2O3S — CID 164627317

IUPACN-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H12N2O3S/c1-9(2,3)10(12)6-7-4-5-8(15-7)11(13)14/h4-6H,1-3H3/b10-6-
InChIKeyWERLMAHJYZMTQY-POHAHGRESA-N
MW228.27 g/mol
LogP2.38
Rot. Bonds2

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

N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide (PubChem CID 164627317) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide
PubChem CID164627317
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC NameN-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H12N2O3S/c1-9(2,3)10(12)6-7-4-5-8(15-7)11(13)14/h4-6H,1-3H3/b10-6-
InChIKeyWERLMAHJYZMTQY-POHAHGRESA-N
XLogP2.38
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.38
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-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide (CID 164627317) is N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
The InChIKey is WERLMAHJYZMTQY-POHAHGRESA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-9(2,3)10(12)6-7-4-5-8(15-7)11(13)14/h4-6H,1-3H3/b10-6-.
What are the key properties of N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide has a molecular weight of 228.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide is sourced from PubChem (CID 164627317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).