4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline

C13H13ClN2O2S — CID 103964740

IUPAC4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline
SMILESCC(CCl)CSc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C13H13ClN2O2S/c1-9(6-14)8-19-13-10-4-2-3-5-11(10)15-7-12(13)16(17)18/h2-5,7,9H,6,8H2,1H3
InChIKeyIFONOMLRXWYNEY-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.11
Rot. Bonds5

About 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline

4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline (PubChem CID 103964740) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline
PubChem CID103964740
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline
SMILESCC(CCl)CSc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C13H13ClN2O2S/c1-9(6-14)8-19-13-10-4-2-3-5-11(10)15-7-12(13)16(17)18/h2-5,7,9H,6,8H2,1H3
InChIKeyIFONOMLRXWYNEY-UHFFFAOYSA-N
XLogP4.11
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline?
The IUPAC name of 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline (CID 103964740) is 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline is CC(CCl)CSc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline?
The InChIKey is IFONOMLRXWYNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-9(6-14)8-19-13-10-4-2-3-5-11(10)15-7-12(13)16(17)18/h2-5,7,9H,6,8H2,1H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline?
4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline has a molecular weight of 296.78 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)sulfanyl-3-nitroquinoline is sourced from PubChem (CID 103964740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).