6-methyl-5-nitro-8aH-isoquinolin-1-one

C10H8N2O3 — CID 71650457

IUPAC6-methyl-5-nitro-8aH-isoquinolin-1-one
SMILESCC1=C([N+](=O)[O-])C2=CC=NC(=O)C2C=C1
InChIInChI=1S/C10H8N2O3/c1-6-2-3-8-7(9(6)12(14)15)4-5-11-10(8)13/h2-5,8H,1H3
InChIKeyQDEFNLRRCBPXML-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.26
Rot. Bonds1

About 6-methyl-5-nitro-8aH-isoquinolin-1-one

6-methyl-5-nitro-8aH-isoquinolin-1-one (PubChem CID 71650457) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 6-methyl-5-nitro-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name6-methyl-5-nitro-8aH-isoquinolin-1-one
PubChem CID71650457
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name6-methyl-5-nitro-8aH-isoquinolin-1-one
SMILESCC1=C([N+](=O)[O-])C2=CC=NC(=O)C2C=C1
InChIInChI=1S/C10H8N2O3/c1-6-2-3-8-7(9(6)12(14)15)4-5-11-10(8)13/h2-5,8H,1H3
InChIKeyQDEFNLRRCBPXML-UHFFFAOYSA-N
XLogP1.26
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-8aH-isoquinolin-1-one?
The IUPAC name of 6-methyl-5-nitro-8aH-isoquinolin-1-one (CID 71650457) is 6-methyl-5-nitro-8aH-isoquinolin-1-one.
What is the SMILES notation for 6-methyl-5-nitro-8aH-isoquinolin-1-one?
The canonical SMILES for 6-methyl-5-nitro-8aH-isoquinolin-1-one is CC1=C([N+](=O)[O-])C2=CC=NC(=O)C2C=C1.
What is the InChIKey of 6-methyl-5-nitro-8aH-isoquinolin-1-one?
The InChIKey is QDEFNLRRCBPXML-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/h2-5,8H,1H3.
What are the key properties of 6-methyl-5-nitro-8aH-isoquinolin-1-one?
6-methyl-5-nitro-8aH-isoquinolin-1-one has a molecular weight of 204.18 g/mol, XLogP of 1.26, 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-8aH-isoquinolin-1-one is sourced from PubChem (CID 71650457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).