5-nitroso-3,5,8,8a-tetrahydroisoquinoline

C9H10N2O — CID 56989365

IUPAC5-nitroso-3,5,8,8a-tetrahydroisoquinoline
SMILESO=NC1C=CCC2C=NCC=C21
InChIInChI=1S/C9H10N2O/c12-11-9-3-1-2-7-6-10-5-4-8(7)9/h1,3-4,6-7,9H,2,5H2
InChIKeyCHXWDSMVNWNLNE-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.71
Rot. Bonds1

About 5-nitroso-3,5,8,8a-tetrahydroisoquinoline

5-nitroso-3,5,8,8a-tetrahydroisoquinoline (PubChem CID 56989365) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 5-nitroso-3,5,8,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-nitroso-3,5,8,8a-tetrahydroisoquinoline
PubChem CID56989365
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name5-nitroso-3,5,8,8a-tetrahydroisoquinoline
SMILESO=NC1C=CCC2C=NCC=C21
InChIInChI=1S/C9H10N2O/c12-11-9-3-1-2-7-6-10-5-4-8(7)9/h1,3-4,6-7,9H,2,5H2
InChIKeyCHXWDSMVNWNLNE-UHFFFAOYSA-N
XLogP1.71
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-Nitroso-3,5,8,8a-tetrahydroquinoline
CID 57314763
N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine
CID 89219573
3,4,4a,5,6,8a-Hexahydroquinoline
CID 91370941

Frequently Asked Questions

What is the IUPAC name of 5-nitroso-3,5,8,8a-tetrahydroisoquinoline?
The IUPAC name of 5-nitroso-3,5,8,8a-tetrahydroisoquinoline (CID 56989365) is 5-nitroso-3,5,8,8a-tetrahydroisoquinoline.
What is the SMILES notation for 5-nitroso-3,5,8,8a-tetrahydroisoquinoline?
The canonical SMILES for 5-nitroso-3,5,8,8a-tetrahydroisoquinoline is O=NC1C=CCC2C=NCC=C21.
What is the InChIKey of 5-nitroso-3,5,8,8a-tetrahydroisoquinoline?
The InChIKey is CHXWDSMVNWNLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c12-11-9-3-1-2-7-6-10-5-4-8(7)9/h1,3-4,6-7,9H,2,5H2.
What are the key properties of 5-nitroso-3,5,8,8a-tetrahydroisoquinoline?
5-nitroso-3,5,8,8a-tetrahydroisoquinoline has a molecular weight of 162.19 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitroso-3,5,8,8a-tetrahydroisoquinoline is sourced from PubChem (CID 56989365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).