(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate

C16H12N2O4S — CID 24622330

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C16H12N2O4S/c17-10-11-1-5-14(6-2-11)23(20,21)22-13-4-7-15-12(9-13)3-8-16(19)18-15/h1-2,4-7,9H,3,8H2,(H,18,19)
InChIKeyFGSLJQYAZBYRPU-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.21
Rot. Bonds3

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate (PubChem CID 24622330) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
PubChem CID24622330
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C16H12N2O4S/c17-10-11-1-5-14(6-2-11)23(20,21)22-13-4-7-15-12(9-13)3-8-16(19)18-15/h1-2,4-7,9H,3,8H2,(H,18,19)
InChIKeyFGSLJQYAZBYRPU-UHFFFAOYSA-N
XLogP2.21
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate (CID 24622330) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate is N#Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate?
The InChIKey is FGSLJQYAZBYRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c17-10-11-1-5-14(6-2-11)23(20,21)22-13-4-7-15-12(9-13)3-8-16(19)18-15/h1-2,4-7,9H,3,8H2,(H,18,19).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate has a molecular weight of 328.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate is sourced from PubChem (CID 24622330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).