3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile

C19H26N2O — CID 135128743

IUPAC3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile
SMILESCCCCCCCCC1=C(C)C(=O)C2=CC=CCC2N1C#N
InChIInChI=1S/C19H26N2O/c1-3-4-5-6-7-8-12-17-15(2)19(22)16-11-9-10-13-18(16)21(17)14-20/h9-11,18H,3-8,12-13H2,1-2H3
InChIKeyCWSBJYRJZNHPII-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.63
Rot. Bonds7

About 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile

3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile (PubChem CID 135128743) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile
PubChem CID135128743
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile
SMILESCCCCCCCCC1=C(C)C(=O)C2=CC=CCC2N1C#N
InChIInChI=1S/C19H26N2O/c1-3-4-5-6-7-8-12-17-15(2)19(22)16-11-9-10-13-18(16)21(17)14-20/h9-11,18H,3-8,12-13H2,1-2H3
InChIKeyCWSBJYRJZNHPII-UHFFFAOYSA-N
XLogP4.63
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile?
The IUPAC name of 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile (CID 135128743) is 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile.
What is the SMILES notation for 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile?
The canonical SMILES for 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile is CCCCCCCCC1=C(C)C(=O)C2=CC=CCC2N1C#N.
What is the InChIKey of 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile?
The InChIKey is CWSBJYRJZNHPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-3-4-5-6-7-8-12-17-15(2)19(22)16-11-9-10-13-18(16)21(17)14-20/h9-11,18H,3-8,12-13H2,1-2H3.
What are the key properties of 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile?
3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile has a molecular weight of 298.43 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-octyl-4-oxo-8,8a-dihydroquinoline-1-carbonitrile is sourced from PubChem (CID 135128743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).