2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one

C12H12N2O4S — CID 58851598

IUPAC2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one
SMILESCSC1C(=O)N(C(C)=O)Cc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O4S/c1-7(15)13-6-8-3-4-9(14(17)18)5-10(8)11(19-2)12(13)16/h3-5,11H,6H2,1-2H3
InChIKeyRDAKLNYWPYXHQN-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.89
Rot. Bonds2

About 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one

2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one (PubChem CID 58851598) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one
PubChem CID58851598
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one
SMILESCSC1C(=O)N(C(C)=O)Cc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O4S/c1-7(15)13-6-8-3-4-9(14(17)18)5-10(8)11(19-2)12(13)16/h3-5,11H,6H2,1-2H3
InChIKeyRDAKLNYWPYXHQN-UHFFFAOYSA-N
XLogP1.89
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
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

ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57142591
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
CID 87923878
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
CID 121375479
2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole
CID 176837849
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid
CID 70091178

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one (CID 58851598) is 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one is CSC1C(=O)N(C(C)=O)Cc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one?
The InChIKey is RDAKLNYWPYXHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7(15)13-6-8-3-4-9(14(17)18)5-10(8)11(19-2)12(13)16/h3-5,11H,6H2,1-2H3.
What are the key properties of 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one?
2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one has a molecular weight of 280.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58851598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).