6-methyl-5-nitro-2-oxidoisoquinolin-1-one

C10H7N2O4- — CID 86614218

IUPAC6-methyl-5-nitro-2-oxidoisoquinolin-1-one
SMILESCc1ccc2c(=O)n([O-])ccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H7N2O4/c1-6-2-3-8-7(9(6)12(15)16)4-5-11(14)10(8)13/h2-5H,1H3/q-1
InChIKeyBENKZSYOYHZWOJ-UHFFFAOYSA-N
MW219.18 g/mol
LogP1.56
Rot. Bonds1

About 6-methyl-5-nitro-2-oxidoisoquinolin-1-one

6-methyl-5-nitro-2-oxidoisoquinolin-1-one (PubChem CID 86614218) has the molecular formula C10H7N2O4- and a molecular weight of 219.18 g/mol. Its IUPAC name is 6-methyl-5-nitro-2-oxidoisoquinolin-1-one.

Molecular Properties

Compound Name6-methyl-5-nitro-2-oxidoisoquinolin-1-one
PubChem CID86614218
Molecular FormulaC10H7N2O4-
Molecular Weight219.18 g/mol
Exact Mass219.04
IUPAC Name6-methyl-5-nitro-2-oxidoisoquinolin-1-one
SMILESCc1ccc2c(=O)n([O-])ccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H7N2O4/c1-6-2-3-8-7(9(6)12(15)16)4-5-11(14)10(8)13/h2-5H,1H3/q-1
InChIKeyBENKZSYOYHZWOJ-UHFFFAOYSA-N
XLogP1.56
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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-2-oxidoisoquinolin-1-one?
The IUPAC name of 6-methyl-5-nitro-2-oxidoisoquinolin-1-one (CID 86614218) is 6-methyl-5-nitro-2-oxidoisoquinolin-1-one.
What is the SMILES notation for 6-methyl-5-nitro-2-oxidoisoquinolin-1-one?
The canonical SMILES for 6-methyl-5-nitro-2-oxidoisoquinolin-1-one is Cc1ccc2c(=O)n([O-])ccc2c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-2-oxidoisoquinolin-1-one?
The InChIKey is BENKZSYOYHZWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N2O4/c1-6-2-3-8-7(9(6)12(15)16)4-5-11(14)10(8)13/h2-5H,1H3/q-1.
What are the key properties of 6-methyl-5-nitro-2-oxidoisoquinolin-1-one?
6-methyl-5-nitro-2-oxidoisoquinolin-1-one has a molecular weight of 219.18 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-2-oxidoisoquinolin-1-one is sourced from PubChem (CID 86614218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).