1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one

C17H23ClN2O2 — CID 54005015

IUPAC1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CCC(N=O)c2cc(Cl)ccc21
InChIInChI=1S/C17H23ClN2O2/c1-2-3-4-5-6-7-17(21)20-11-10-15(19-22)14-12-13(18)8-9-16(14)20/h8-9,12,15H,2-7,10-11H2,1H3
InChIKeyKOGFTVCZSLYYKO-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.24
Rot. Bonds7

About 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one

1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one (PubChem CID 54005015) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one.

Molecular Properties

Compound Name1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one
PubChem CID54005015
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CCC(N=O)c2cc(Cl)ccc21
InChIInChI=1S/C17H23ClN2O2/c1-2-3-4-5-6-7-17(21)20-11-10-15(19-22)14-12-13(18)8-9-16(14)20/h8-9,12,15H,2-7,10-11H2,1H3
InChIKeyKOGFTVCZSLYYKO-UHFFFAOYSA-N
XLogP5.24
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one?
The IUPAC name of 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one (CID 54005015) is 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one.
What is the SMILES notation for 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one?
The canonical SMILES for 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one is CCCCCCCC(=O)N1CCC(N=O)c2cc(Cl)ccc21.
What is the InChIKey of 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one?
The InChIKey is KOGFTVCZSLYYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-2-3-4-5-6-7-17(21)20-11-10-15(19-22)14-12-13(18)8-9-16(14)20/h8-9,12,15H,2-7,10-11H2,1H3.
What are the key properties of 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one?
1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one has a molecular weight of 322.84 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one is sourced from PubChem (CID 54005015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).