3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile

C16H8FN3O5S — CID 67000159

IUPAC3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1cc(F)cc(S(=O)(=O)c2c[nH]c3c([N+](=O)[O-])cccc3c2=O)c1
InChIInChI=1S/C16H8FN3O5S/c17-10-4-9(7-18)5-11(6-10)26(24,25)14-8-19-15-12(16(14)21)2-1-3-13(15)20(22)23/h1-6,8H,(H,19,21)
InChIKeyBDVMOIOGRSCYLJ-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.28
Rot. Bonds3

About 3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile

3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (PubChem CID 67000159) has the molecular formula C16H8FN3O5S and a molecular weight of 373.32 g/mol. Its IUPAC name is 3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
PubChem CID67000159
Molecular FormulaC16H8FN3O5S
Molecular Weight373.32 g/mol
Exact Mass373.02
IUPAC Name3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1cc(F)cc(S(=O)(=O)c2c[nH]c3c([N+](=O)[O-])cccc3c2=O)c1
InChIInChI=1S/C16H8FN3O5S/c17-10-4-9(7-18)5-11(6-10)26(24,25)14-8-19-15-12(16(14)21)2-1-3-13(15)20(22)23/h1-6,8H,(H,19,21)
InChIKeyBDVMOIOGRSCYLJ-UHFFFAOYSA-N
XLogP2.28
TPSA133.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (CID 67000159) is 3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is N#Cc1cc(F)cc(S(=O)(=O)c2c[nH]c3c([N+](=O)[O-])cccc3c2=O)c1.
What is the InChIKey of 3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The InChIKey is BDVMOIOGRSCYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8FN3O5S/c17-10-4-9(7-18)5-11(6-10)26(24,25)14-8-19-15-12(16(14)21)2-1-3-13(15)20(22)23/h1-6,8H,(H,19,21).
What are the key properties of 3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile has a molecular weight of 373.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(8-nitro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 67000159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).