8-nitro-3,4-dihydroisoquinoline

C9H8N2O2 — CID 155291368

IUPAC8-nitro-3,4-dihydroisoquinoline
SMILESO=[N+]([O-])c1cccc2c1C=NCC2
InChIInChI=1S/C9H8N2O2/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9/h1-3,6H,4-5H2
InChIKeySDYSBCONQVLWLW-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.57
Rot. Bonds1

About 8-nitro-3,4-dihydroisoquinoline

8-nitro-3,4-dihydroisoquinoline (PubChem CID 155291368) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 8-nitro-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name8-nitro-3,4-dihydroisoquinoline
PubChem CID155291368
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name8-nitro-3,4-dihydroisoquinoline
SMILESO=[N+]([O-])c1cccc2c1C=NCC2
InChIInChI=1S/C9H8N2O2/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9/h1-3,6H,4-5H2
InChIKeySDYSBCONQVLWLW-UHFFFAOYSA-N
XLogP1.57
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.57
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-nitro-3,4-dihydroisoquinoline?
The IUPAC name of 8-nitro-3,4-dihydroisoquinoline (CID 155291368) is 8-nitro-3,4-dihydroisoquinoline.
What is the SMILES notation for 8-nitro-3,4-dihydroisoquinoline?
The canonical SMILES for 8-nitro-3,4-dihydroisoquinoline is O=[N+]([O-])c1cccc2c1C=NCC2.
What is the InChIKey of 8-nitro-3,4-dihydroisoquinoline?
The InChIKey is SDYSBCONQVLWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9/h1-3,6H,4-5H2.
What are the key properties of 8-nitro-3,4-dihydroisoquinoline?
8-nitro-3,4-dihydroisoquinoline has a molecular weight of 176.18 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3,4-dihydroisoquinoline is sourced from PubChem (CID 155291368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).