8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one

C9H8N2O4 — CID 58736676

IUPAC8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc([N+](=O)[O-])c(O)c21
InChIInChI=1S/C9H8N2O4/c12-8-6(11(14)15)2-1-5-3-4-10-9(13)7(5)8/h1-2,12H,3-4H2,(H,10,13)
InChIKeyVUHJZOZDPJEMGP-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.59
Rot. Bonds1

About 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one

8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 58736676) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID58736676
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc([N+](=O)[O-])c(O)c21
InChIInChI=1S/C9H8N2O4/c12-8-6(11(14)15)2-1-5-3-4-10-9(13)7(5)8/h1-2,12H,3-4H2,(H,10,13)
InChIKeyVUHJZOZDPJEMGP-UHFFFAOYSA-N
XLogP0.59
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one (CID 58736676) is 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc([N+](=O)[O-])c(O)c21.
What is the InChIKey of 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is VUHJZOZDPJEMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-8-6(11(14)15)2-1-5-3-4-10-9(13)7(5)8/h1-2,12H,3-4H2,(H,10,13).
What are the key properties of 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one?
8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 208.17 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-nitro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 58736676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).