6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile

C10H16N2O — CID 13084755

IUPAC6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile
SMILESN#CN1CCCC2CC(O)CCC21
InChIInChI=1S/C10H16N2O/c11-7-12-5-1-2-8-6-9(13)3-4-10(8)12/h8-10,13H,1-6H2
InChIKeyUHJBGLQRPRBXAQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.09
Rot. Bonds

About 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile

6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile (PubChem CID 13084755) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile
PubChem CID13084755
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile
SMILESN#CN1CCCC2CC(O)CCC21
InChIInChI=1S/C10H16N2O/c11-7-12-5-1-2-8-6-9(13)3-4-10(8)12/h8-10,13H,1-6H2
InChIKeyUHJBGLQRPRBXAQ-UHFFFAOYSA-N
XLogP1.09
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile?
The IUPAC name of 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile (CID 13084755) is 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile.
What is the SMILES notation for 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile?
The canonical SMILES for 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile is N#CN1CCCC2CC(O)CCC21.
What is the InChIKey of 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile?
The InChIKey is UHJBGLQRPRBXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c11-7-12-5-1-2-8-6-9(13)3-4-10(8)12/h8-10,13H,1-6H2.
What are the key properties of 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile?
6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile has a molecular weight of 180.25 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonitrile is sourced from PubChem (CID 13084755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).