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

C6H6N2O3S — CID 164622983

IUPACN-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide
SMILESC/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C6H6N2O3S/c1-7(9)4-5-2-3-6(12-5)8(10)11/h2-4H,1H3/b7-4-
InChIKeyHNPGPRSTVUXZBR-DAXSKMNVSA-N
MW186.19 g/mol
LogP1.22
Rot. Bonds2

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

N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide (PubChem CID 164622983) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide.

Molecular Properties

Compound NameN-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide
PubChem CID164622983
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC NameN-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide
SMILESC/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C6H6N2O3S/c1-7(9)4-5-2-3-6(12-5)8(10)11/h2-4H,1H3/b7-4-
InChIKeyHNPGPRSTVUXZBR-DAXSKMNVSA-N
XLogP1.22
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.22
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-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
The IUPAC name of N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide (CID 164622983) is N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide.
What is the SMILES notation for N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
The canonical SMILES for N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide is C/[N+]([O-])=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
The InChIKey is HNPGPRSTVUXZBR-DAXSKMNVSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-7(9)4-5-2-3-6(12-5)8(10)11/h2-4H,1H3/b7-4-.
What are the key properties of N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide?
N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide has a molecular weight of 186.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(5-nitrothiophen-2-yl)methanimine oxide is sourced from PubChem (CID 164622983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).