2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol

C18H29NO2 — CID 16727724

IUPAC2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-10-19-11-9-15-12-17(20)18(21)13-16(15)14-19/h12-13,20-21H,2-11,14H2,1H3
InChIKeyBKWNLXFZRJHKGS-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.21
Rot. Bonds8

About 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol

2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 16727724) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID16727724
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCCCCCCCCCN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-10-19-11-9-15-12-17(20)18(21)13-16(15)14-19/h12-13,20-21H,2-11,14H2,1H3
InChIKeyBKWNLXFZRJHKGS-UHFFFAOYSA-N
XLogP4.21
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 16727724) is 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol is CCCCCCCCCN1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is BKWNLXFZRJHKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-10-19-11-9-15-12-17(20)18(21)13-16(15)14-19/h12-13,20-21H,2-11,14H2,1H3.
What are the key properties of 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 291.44 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 16727724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).