imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane

C12H11N3O4S — CID 615585

IUPACimino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H11N3O4S/c1-20(13,18)11-5-3-10(4-6-11)19-12-7-2-9(8-14-12)15(16)17/h2-8,13H,1H3
InChIKeyCEPCEXBIGBAUEQ-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.82
Rot. Bonds4

About imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane

imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane (PubChem CID 615585) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane.

Molecular Properties

Compound Nameimino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane
PubChem CID615585
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Nameimino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H11N3O4S/c1-20(13,18)11-5-3-10(4-6-11)19-12-7-2-9(8-14-12)15(16)17/h2-8,13H,1H3
InChIKeyCEPCEXBIGBAUEQ-UHFFFAOYSA-N
XLogP2.82
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane?
The IUPAC name of imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane (CID 615585) is imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane.
What is the SMILES notation for imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane?
The canonical SMILES for imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane is [H]N=S(C)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane?
The InChIKey is CEPCEXBIGBAUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-20(13,18)11-5-3-10(4-6-11)19-12-7-2-9(8-14-12)15(16)17/h2-8,13H,1H3.
What are the key properties of imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane?
imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane has a molecular weight of 293.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-oxo-lambda6-sulfane is sourced from PubChem (CID 615585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).