7-methoxy-8-nitroisoquinoline

C10H8N2O3 — CID 820619

IUPAC7-methoxy-8-nitroisoquinoline
SMILESCOc1ccc2ccncc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-15-9-3-2-7-4-5-11-6-8(7)10(9)12(13)14/h2-6H,1H3
InChIKeyWDJGGSQGWMVUOD-UHFFFAOYSA-N
MW204.19 g/mol
LogP2.15
Rot. Bonds2

About 7-methoxy-8-nitroisoquinoline

7-methoxy-8-nitroisoquinoline (PubChem CID 820619) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 7-methoxy-8-nitroisoquinoline.

Molecular Properties

Compound Name7-methoxy-8-nitroisoquinoline
PubChem CID820619
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name7-methoxy-8-nitroisoquinoline
SMILESCOc1ccc2ccncc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-15-9-3-2-7-4-5-11-6-8(7)10(9)12(13)14/h2-6H,1H3
InChIKeyWDJGGSQGWMVUOD-UHFFFAOYSA-N
XLogP2.15
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 52.15
H-Bond Donors ≤ 50
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 7-methoxy-8-nitroisoquinoline?
The IUPAC name of 7-methoxy-8-nitroisoquinoline (CID 820619) is 7-methoxy-8-nitroisoquinoline.
What is the SMILES notation for 7-methoxy-8-nitroisoquinoline?
The canonical SMILES for 7-methoxy-8-nitroisoquinoline is COc1ccc2ccncc2c1[N+](=O)[O-].
What is the InChIKey of 7-methoxy-8-nitroisoquinoline?
The InChIKey is WDJGGSQGWMVUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-15-9-3-2-7-4-5-11-6-8(7)10(9)12(13)14/h2-6H,1H3.
What are the key properties of 7-methoxy-8-nitroisoquinoline?
7-methoxy-8-nitroisoquinoline has a molecular weight of 204.19 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-nitroisoquinoline is sourced from PubChem (CID 820619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).