ethane;6-methyl-5-nitro-2H-isoquinolin-1-one

C12H14N2O3 — CID 91342275

IUPACethane;6-methyl-5-nitro-2H-isoquinolin-1-one
SMILESCC.Cc1ccc2c(=O)[nH]ccc2c1[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/h2-5H,1H3,(H,11,13);1-2H3
InChIKeyAWNIPDOCAXRYPA-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.77
Rot. Bonds1

About ethane;6-methyl-5-nitro-2H-isoquinolin-1-one

ethane;6-methyl-5-nitro-2H-isoquinolin-1-one (PubChem CID 91342275) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethane;6-methyl-5-nitro-2H-isoquinolin-1-one.

Molecular Properties

Compound Nameethane;6-methyl-5-nitro-2H-isoquinolin-1-one
PubChem CID91342275
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethane;6-methyl-5-nitro-2H-isoquinolin-1-one
SMILESCC.Cc1ccc2c(=O)[nH]ccc2c1[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/h2-5H,1H3,(H,11,13);1-2H3
InChIKeyAWNIPDOCAXRYPA-UHFFFAOYSA-N
XLogP2.77
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
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-2H-isoquinolin-1-one
CID 52987928
6-methoxy-5-nitro-2H-isoquinolin-1-one
CID 141222598
6-methyl-5-nitroisochromen-1-one
CID 59515784
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
6-methyl-5-nitro-2-oxidoisoquinolin-1-one
CID 86614218
4-iodo-3-nitro-1H-pyridin-2-one
CID 177198093
7-methyl-4-nitro-1H-indole
CID 21218311
ethane;6-methyl-2H-isoquinolin-1-one
CID 142940504
6-methyl-5-nitro-2-oxidoisoquinolin-2-ium
CID 67341016
4-ethoxy-3-nitro-1H-pyridin-2-one
CID 167456607
3-bromo-6-methyl-7-nitro-2H-indazole
CID 74888863
3,4-dimethyl-1H-pyridin-2-one;ethane
CID 177021392

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-5-nitro-2H-isoquinolin-1-one?
The IUPAC name of ethane;6-methyl-5-nitro-2H-isoquinolin-1-one (CID 91342275) is ethane;6-methyl-5-nitro-2H-isoquinolin-1-one.
What is the SMILES notation for ethane;6-methyl-5-nitro-2H-isoquinolin-1-one?
The canonical SMILES for ethane;6-methyl-5-nitro-2H-isoquinolin-1-one is CC.Cc1ccc2c(=O)[nH]ccc2c1[N+](=O)[O-].
What is the InChIKey of ethane;6-methyl-5-nitro-2H-isoquinolin-1-one?
The InChIKey is AWNIPDOCAXRYPA-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/h2-5H,1H3,(H,11,13);1-2H3.
What are the key properties of ethane;6-methyl-5-nitro-2H-isoquinolin-1-one?
ethane;6-methyl-5-nitro-2H-isoquinolin-1-one has a molecular weight of 234.25 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-5-nitro-2H-isoquinolin-1-one is sourced from PubChem (CID 91342275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).