2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline

C15H11ClN2O2S — CID 155587916

IUPAC2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline
SMILESO=[N+]([O-])c1ccc2nc(SC3=C(Cl)CCC=C3)ccc2c1
InChIInChI=1S/C15H11ClN2O2S/c16-12-3-1-2-4-14(12)21-15-8-5-10-9-11(18(19)20)6-7-13(10)17-15/h2,4-9H,1,3H2
InChIKeyUJIXTAONMSHORF-UHFFFAOYSA-N
MW318.79 g/mol
LogP5.04
Rot. Bonds3

About 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline

2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline (PubChem CID 155587916) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline.

Molecular Properties

Compound Name2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline
PubChem CID155587916
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline
SMILESO=[N+]([O-])c1ccc2nc(SC3=C(Cl)CCC=C3)ccc2c1
InChIInChI=1S/C15H11ClN2O2S/c16-12-3-1-2-4-14(12)21-15-8-5-10-9-11(18(19)20)6-7-13(10)17-15/h2,4-9H,1,3H2
InChIKeyUJIXTAONMSHORF-UHFFFAOYSA-N
XLogP5.04
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.79
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)sulfanyl-6-nitroquinoline
CID 155587935
2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid
CID 43450803
3-(6-nitroquinolin-2-yl)sulfanylpropan-1-ol
CID 66112713
2-(azetidin-1-yl)-6-nitroquinoline
CID 121008923
6-nitro-N-propylquinolin-2-amine
CID 43450859
N-(1-methylcyclopropyl)-6-nitroquinolin-2-amine
CID 113485576
2-(2,3-dimethylpyrrolidin-1-yl)-6-nitroquinoline
CID 133357796
2-(4-fluorophenoxy)-6-nitroquinoline
CID 155587947
1-(6-nitroquinolin-2-yl)azetidin-3-ol
CID 63282678
2-chloro-3-(3-chloropropyl)-6-nitroquinoline
CID 71399899
2-(4-chloro-2-nitrophenyl)sulfanylquinoline
CID 1211457
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline?
The IUPAC name of 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline (CID 155587916) is 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline.
What is the SMILES notation for 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline?
The canonical SMILES for 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline is O=[N+]([O-])c1ccc2nc(SC3=C(Cl)CCC=C3)ccc2c1.
What is the InChIKey of 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline?
The InChIKey is UJIXTAONMSHORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-12-3-1-2-4-14(12)21-15-8-5-10-9-11(18(19)20)6-7-13(10)17-15/h2,4-9H,1,3H2.
What are the key properties of 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline?
2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline has a molecular weight of 318.79 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-6-nitroquinoline is sourced from PubChem (CID 155587916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).