2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid

C13H13N3O6S — CID 19072285

IUPAC2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid
SMILESCN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(S(=O)(=O)O)cc3c2C1
InChIInChI=1S/C13H13N3O6S/c1-15-3-2-7-9(6-15)8-4-12(23(20,21)22)13(17)14-10(8)5-11(7)16(18)19/h4-5H,2-3,6H2,1H3,(H,14,17)(H,20,21,22)
InChIKeyOMJFLEVRNRIAOL-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.67
Rot. Bonds2

About 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid

2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid (PubChem CID 19072285) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid.

Molecular Properties

Compound Name2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid
PubChem CID19072285
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Name2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid
SMILESCN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(S(=O)(=O)O)cc3c2C1
InChIInChI=1S/C13H13N3O6S/c1-15-3-2-7-9(6-15)8-4-12(23(20,21)22)13(17)14-10(8)5-11(7)16(18)19/h4-5H,2-3,6H2,1H3,(H,14,17)(H,20,21,22)
InChIKeyOMJFLEVRNRIAOL-UHFFFAOYSA-N
XLogP0.67
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid?
The IUPAC name of 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid (CID 19072285) is 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid.
What is the SMILES notation for 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid?
The canonical SMILES for 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid is CN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(S(=O)(=O)O)cc3c2C1.
What is the InChIKey of 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid?
The InChIKey is OMJFLEVRNRIAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S/c1-15-3-2-7-9(6-15)8-4-12(23(20,21)22)13(17)14-10(8)5-11(7)16(18)19/h4-5H,2-3,6H2,1H3,(H,14,17)(H,20,21,22).
What are the key properties of 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid?
2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid has a molecular weight of 339.33 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid is sourced from PubChem (CID 19072285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).