3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one

C12H12N2O2S — CID 137316297

IUPAC3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one
SMILESCSc1[nH]c2ccccc2c(=O)c1/C(C)=N/O
InChIInChI=1S/C12H12N2O2S/c1-7(14-16)10-11(15)8-5-3-4-6-9(8)13-12(10)17-2/h3-6,16H,1-2H3,(H,13,15)/b14-7+
InChIKeyWWYQYWUPMGCHGG-VGOFMYFVSA-N
MW248.31 g/mol
LogP2.45
Rot. Bonds2

About 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one

3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one (PubChem CID 137316297) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one
PubChem CID137316297
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one
SMILESCSc1[nH]c2ccccc2c(=O)c1/C(C)=N/O
InChIInChI=1S/C12H12N2O2S/c1-7(14-16)10-11(15)8-5-3-4-6-9(8)13-12(10)17-2/h3-6,16H,1-2H3,(H,13,15)/b14-7+
InChIKeyWWYQYWUPMGCHGG-VGOFMYFVSA-N
XLogP2.45
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one?
The IUPAC name of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one (CID 137316297) is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one?
The canonical SMILES for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one is CSc1[nH]c2ccccc2c(=O)c1/C(C)=N/O.
What is the InChIKey of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one?
The InChIKey is WWYQYWUPMGCHGG-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7(14-16)10-11(15)8-5-3-4-6-9(8)13-12(10)17-2/h3-6,16H,1-2H3,(H,13,15)/b14-7+.
What are the key properties of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one?
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one has a molecular weight of 248.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one is sourced from PubChem (CID 137316297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).