3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one

C12H10N2O4S — CID 19926876

IUPAC3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one
SMILESCSc1c(C(C)=O)c(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H10N2O4S/c1-6(15)10-11(19-2)8-5-7(14(17)18)3-4-9(8)13-12(10)16/h3-5H,1-2H3,(H,13,16)
InChIKeyOPXMIYBSXAPNHR-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.36
Rot. Bonds3

About 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one

3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one (PubChem CID 19926876) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one
PubChem CID19926876
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one
SMILESCSc1c(C(C)=O)c(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H10N2O4S/c1-6(15)10-11(19-2)8-5-7(14(17)18)3-4-9(8)13-12(10)16/h3-5H,1-2H3,(H,13,16)
InChIKeyOPXMIYBSXAPNHR-UHFFFAOYSA-N
XLogP2.36
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate
CID 14663488
4-hydroxy-3,6-dinitro-1H-quinolin-2-one
CID 54696471
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
4-hydroxy-N-(4-methoxyphenyl)-6-nitro-2-oxo-1H-quinoline-3-carboxamide
CID 176509093
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
2,3-difluoro-5-nitro-1H-indole
CID 100933686
3-methyl-6-nitro-9H-carbazole
CID 58160212
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
2-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-carboxamide
CID 135016971

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one?
The IUPAC name of 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one (CID 19926876) is 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one.
What is the SMILES notation for 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one?
The canonical SMILES for 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one is CSc1c(C(C)=O)c(=O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one?
The InChIKey is OPXMIYBSXAPNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-6(15)10-11(19-2)8-5-7(14(17)18)3-4-9(8)13-12(10)16/h3-5H,1-2H3,(H,13,16).
What are the key properties of 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one?
3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one has a molecular weight of 278.29 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one is sourced from PubChem (CID 19926876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).