4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline

C31H20N4O11S2 — CID 154804546

IUPAC4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline
SMILESO=C1c2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)O)cc2[N+](=O)[O-].c1ccc2ncccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C13H6N2O11S2.2C9H7N/c16-13-7-1-5(27(21,22)23)3-9(14(17)18)11(7)12-8(13)2-6(28(24,25)26)4-10(12)15(19)20;2*1-2-6-9-8(4-1)5-3-7-10-9/h1-4H,(H,21,22,23)(H,24,25,26);2*1-7H
InChIKeyGEOJRSLFDOOUMV-UHFFFAOYSA-N
MW688.65 g/mol
LogP5.68
Rot. Bonds4

About 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline

4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline (PubChem CID 154804546) has the molecular formula C31H20N4O11S2 and a molecular weight of 688.65 g/mol. Its IUPAC name is 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline.

Molecular Properties

Compound Name4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline
PubChem CID154804546
Molecular FormulaC31H20N4O11S2
Molecular Weight688.65 g/mol
Exact Mass688.06
IUPAC Name4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline
SMILESO=C1c2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)O)cc2[N+](=O)[O-].c1ccc2ncccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C13H6N2O11S2.2C9H7N/c16-13-7-1-5(27(21,22)23)3-9(14(17)18)11(7)12-8(13)2-6(28(24,25)26)4-10(12)15(19)20;2*1-2-6-9-8(4-1)5-3-7-10-9/h1-4H,(H,21,22,23)(H,24,25,26);2*1-7H
InChIKeyGEOJRSLFDOOUMV-UHFFFAOYSA-N
XLogP5.68
TPSA237.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.65
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline?
The IUPAC name of 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline (CID 154804546) is 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline.
What is the SMILES notation for 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline?
The canonical SMILES for 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline is O=C1c2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)O)cc2[N+](=O)[O-].c1ccc2ncccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline?
The InChIKey is GEOJRSLFDOOUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O11S2.2C9H7N/c16-13-7-1-5(27(21,22)23)3-9(14(17)18)11(7)12-8(13)2-6(28(24,25)26)4-10(12)15(19)20;2*1-2-6-9-8(4-1)5-3-7-10-9/h1-4H,(H,21,22,23)(H,24,25,26);2*1-7H.
What are the key properties of 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline?
4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline has a molecular weight of 688.65 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dinitro-9-oxofluorene-2,7-disulfonic acid;quinoline is sourced from PubChem (CID 154804546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).