ethane;6-methyl-5-nitro-5H-isoquinolin-1-one

C12H14N2O3 — CID 91111835

IUPACethane;6-methyl-5-nitro-5H-isoquinolin-1-one
SMILESCC.CC1=CC=C2C(=O)N=CC=C2C1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3.C2H6/c1-6-2-3-8-7(9(6)12(14)15)4-5-11-10(8)13;1-2/h2-5,9H,1H3;1-2H3
InChIKeyZMLOTONGOSLILI-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.08
Rot. Bonds1

About ethane;6-methyl-5-nitro-5H-isoquinolin-1-one

ethane;6-methyl-5-nitro-5H-isoquinolin-1-one (PubChem CID 91111835) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethane;6-methyl-5-nitro-5H-isoquinolin-1-one.

Molecular Properties

Compound Nameethane;6-methyl-5-nitro-5H-isoquinolin-1-one
PubChem CID91111835
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethane;6-methyl-5-nitro-5H-isoquinolin-1-one
SMILESCC.CC1=CC=C2C(=O)N=CC=C2C1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3.C2H6/c1-6-2-3-8-7(9(6)12(14)15)4-5-11-10(8)13;1-2/h2-5,9H,1H3;1-2H3
InChIKeyZMLOTONGOSLILI-UHFFFAOYSA-N
XLogP2.08
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

6-methyl-5-nitro-5H-isoquinolin-1-one
CID 71303986
5-nitro-5H-isoquinolin-1-one
CID 72208321
3-methyl-5-nitro-5H-isoquinolin-1-one
CID 75965952
5-amino-6-methyl-5H-isoquinolin-1-one
CID 123220361
7-nitro-7H-isoquinolin-1-one
CID 168499142

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-5-nitro-5H-isoquinolin-1-one?
The IUPAC name of ethane;6-methyl-5-nitro-5H-isoquinolin-1-one (CID 91111835) is ethane;6-methyl-5-nitro-5H-isoquinolin-1-one.
What is the SMILES notation for ethane;6-methyl-5-nitro-5H-isoquinolin-1-one?
The canonical SMILES for ethane;6-methyl-5-nitro-5H-isoquinolin-1-one is CC.CC1=CC=C2C(=O)N=CC=C2C1[N+](=O)[O-].
What is the InChIKey of ethane;6-methyl-5-nitro-5H-isoquinolin-1-one?
The InChIKey is ZMLOTONGOSLILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3.C2H6/c1-6-2-3-8-7(9(6)12(14)15)4-5-11-10(8)13;1-2/h2-5,9H,1H3;1-2H3.
What are the key properties of ethane;6-methyl-5-nitro-5H-isoquinolin-1-one?
ethane;6-methyl-5-nitro-5H-isoquinolin-1-one has a molecular weight of 234.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-5-nitro-5H-isoquinolin-1-one is sourced from PubChem (CID 91111835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).