6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one

C11H10N2O5 — CID 24971761

IUPAC6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one
SMILESCOc1cc2cc[nH]c(=O)c2c([N+](=O)[O-])c1OC
InChIInChI=1S/C11H10N2O5/c1-17-7-5-6-3-4-12-11(14)8(6)9(13(15)16)10(7)18-2/h3-5H,1-2H3,(H,12,14)
InChIKeyOOFGXTUNKILQDJ-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.45
Rot. Bonds3

About 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one

6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one (PubChem CID 24971761) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one
PubChem CID24971761
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one
SMILESCOc1cc2cc[nH]c(=O)c2c([N+](=O)[O-])c1OC
InChIInChI=1S/C11H10N2O5/c1-17-7-5-6-3-4-12-11(14)8(6)9(13(15)16)10(7)18-2/h3-5H,1-2H3,(H,12,14)
InChIKeyOOFGXTUNKILQDJ-UHFFFAOYSA-N
XLogP1.45
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-5-nitro-2H-isoquinolin-1-one
CID 141222598
1-cyclopropyl-6,7-dimethoxy-5-nitroquinolin-4-one
CID 151974709
6,7-dimethoxy-8-nitroquinoline
CID 616387
7-methoxy-5-nitro-1H-indole
CID 10797804
6,8-dimethoxy-7-nitrochromen-2-one
CID 134989897
4,7-dimethoxy-5-nitro-1H-indole
CID 83822743
7-tert-butyl-6-methoxy-2H-isoquinolin-1-one
CID 82276331
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
2-(3,5-dimethoxy-4-nitrophenoxy)-1,3,5-trimethoxy-4-nitrobenzene
CID 71371782
6-methoxy-5,8-dimethyl-2H-isoquinolin-1-one
CID 82276334
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
4-ethoxy-3-nitro-1H-pyridin-2-one
CID 167456607

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one (CID 24971761) is 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one is COc1cc2cc[nH]c(=O)c2c([N+](=O)[O-])c1OC.
What is the InChIKey of 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one?
The InChIKey is OOFGXTUNKILQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-17-7-5-6-3-4-12-11(14)8(6)9(13(15)16)10(7)18-2/h3-5H,1-2H3,(H,12,14).
What are the key properties of 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one?
6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one has a molecular weight of 250.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one is sourced from PubChem (CID 24971761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).