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

C10H8N2O3 — CID 71303986

IUPAC6-methyl-5-nitro-5H-isoquinolin-1-one
SMILESCC1=CC=C2C(=O)N=CC=C2C1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-6-2-3-8-7(9(6)12(14)15)4-5-11-10(8)13/h2-5,9H,1H3
InChIKeyIMDBVRZHAKBJAE-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.06
Rot. Bonds1

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

6-methyl-5-nitro-5H-isoquinolin-1-one (PubChem CID 71303986) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 6-methyl-5-nitro-5H-isoquinolin-1-one.

Molecular Properties

Compound Name6-methyl-5-nitro-5H-isoquinolin-1-one
PubChem CID71303986
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name6-methyl-5-nitro-5H-isoquinolin-1-one
SMILESCC1=CC=C2C(=O)N=CC=C2C1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-6-2-3-8-7(9(6)12(14)15)4-5-11-10(8)13/h2-5,9H,1H3
InChIKeyIMDBVRZHAKBJAE-UHFFFAOYSA-N
XLogP1.06
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.06
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'}

Analyze 6-methyl-5-nitro-5H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;6-methyl-5-nitro-5H-isoquinolin-1-one
CID 91111835
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 6-methyl-5-nitro-5H-isoquinolin-1-one?
The IUPAC name of 6-methyl-5-nitro-5H-isoquinolin-1-one (CID 71303986) is 6-methyl-5-nitro-5H-isoquinolin-1-one.
What is the SMILES notation for 6-methyl-5-nitro-5H-isoquinolin-1-one?
The canonical SMILES for 6-methyl-5-nitro-5H-isoquinolin-1-one is CC1=CC=C2C(=O)N=CC=C2C1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-5H-isoquinolin-1-one?
The InChIKey is IMDBVRZHAKBJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-6-2-3-8-7(9(6)12(14)15)4-5-11-10(8)13/h2-5,9H,1H3.
What are the key properties of 6-methyl-5-nitro-5H-isoquinolin-1-one?
6-methyl-5-nitro-5H-isoquinolin-1-one has a molecular weight of 204.19 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-5H-isoquinolin-1-one is sourced from PubChem (CID 71303986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).