3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid

C13H11FN2O4S — CID 83164137

IUPAC3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H11FN2O4S/c1-7(5-11(17)18)21-13-9(14)6-10(16(19)20)8-3-2-4-15-12(8)13/h2-4,6-7H,5H2,1H3,(H,17,18)
InChIKeyTXSIDVPPOGZGKR-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.24
Rot. Bonds5

About 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid

3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid (PubChem CID 83164137) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid
PubChem CID83164137
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H11FN2O4S/c1-7(5-11(17)18)21-13-9(14)6-10(16(19)20)8-3-2-4-15-12(8)13/h2-4,6-7H,5H2,1H3,(H,17,18)
InChIKeyTXSIDVPPOGZGKR-UHFFFAOYSA-N
XLogP3.24
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid (CID 83164137) is 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1c(F)cc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid?
The InChIKey is TXSIDVPPOGZGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c1-7(5-11(17)18)21-13-9(14)6-10(16(19)20)8-3-2-4-15-12(8)13/h2-4,6-7H,5H2,1H3,(H,17,18).
What are the key properties of 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid?
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid is sourced from PubChem (CID 83164137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).