6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline

C12H11ClN2O2S — CID 113373866

IUPAC6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline
SMILESCC(CCl)Sc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O2S/c1-8(7-13)18-11-5-4-10-9(3-2-6-14-10)12(11)15(16)17/h2-6,8H,7H2,1H3
InChIKeyFIRKYKDBHAOFEO-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.86
Rot. Bonds4

About 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline

6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline (PubChem CID 113373866) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline.

Molecular Properties

Compound Name6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline
PubChem CID113373866
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline
SMILESCC(CCl)Sc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O2S/c1-8(7-13)18-11-5-4-10-9(3-2-6-14-10)12(11)15(16)17/h2-6,8H,7H2,1H3
InChIKeyFIRKYKDBHAOFEO-UHFFFAOYSA-N
XLogP3.86
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline with MolForge

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

Launch Full Analysis

Related Compounds

2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid
CID 43809945
6-(2-chloroethylsulfanyl)-5-nitroquinoline
CID 43810014
N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115622183
5,6-dinitroquinoline
CID 119087514
6-iodo-5-nitroquinoline
CID 119093453
5-nitroquinolin-6-ol
CID 3997706
5-nitro-N-(2-propan-2-yloxyethyl)quinolin-6-amine
CID 104577066
5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine
CID 104854563
4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol
CID 115658317
N-(2-ethoxypropyl)-5-nitroquinolin-6-amine
CID 115658194
2,3-dimethyl-2-N-(5-nitroquinolin-6-yl)butane-1,2-diamine
CID 115310824
3-[(5-nitroquinolin-6-yl)-propan-2-ylamino]propan-1-ol
CID 61146074

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline?
The IUPAC name of 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline (CID 113373866) is 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline.
What is the SMILES notation for 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline?
The canonical SMILES for 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline is CC(CCl)Sc1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline?
The InChIKey is FIRKYKDBHAOFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-8(7-13)18-11-5-4-10-9(3-2-6-14-10)12(11)15(16)17/h2-6,8H,7H2,1H3.
What are the key properties of 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline?
6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline has a molecular weight of 282.75 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline is sourced from PubChem (CID 113373866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).