5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid

C14H7N3O6 — CID 7567138

IUPAC5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1ccc2cc([N+](=O)[O-])c3ccc(C(=O)O)nc3c2n1
InChIInChI=1S/C14H7N3O6/c18-13(19)8-3-1-6-5-10(17(22)23)7-2-4-9(14(20)21)16-12(7)11(6)15-8/h1-5H,(H,18,19)(H,20,21)
InChIKeyXZQXNUFLUBLEIO-UHFFFAOYSA-N
MW313.23 g/mol
LogP2.09
Rot. Bonds3

About 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid

5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid (PubChem CID 7567138) has the molecular formula C14H7N3O6 and a molecular weight of 313.23 g/mol. Its IUPAC name is 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid.

Molecular Properties

Compound Name5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid
PubChem CID7567138
Molecular FormulaC14H7N3O6
Molecular Weight313.23 g/mol
Exact Mass313.03
IUPAC Name5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1ccc2cc([N+](=O)[O-])c3ccc(C(=O)O)nc3c2n1
InChIInChI=1S/C14H7N3O6/c18-13(19)8-3-1-6-5-10(17(22)23)7-2-4-9(14(20)21)16-12(7)11(6)15-8/h1-5H,(H,18,19)(H,20,21)
InChIKeyXZQXNUFLUBLEIO-UHFFFAOYSA-N
XLogP2.09
TPSA143.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.09
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid?
The IUPAC name of 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid (CID 7567138) is 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid.
What is the SMILES notation for 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid?
The canonical SMILES for 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid is O=C(O)c1ccc2cc([N+](=O)[O-])c3ccc(C(=O)O)nc3c2n1.
What is the InChIKey of 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid?
The InChIKey is XZQXNUFLUBLEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O6/c18-13(19)8-3-1-6-5-10(17(22)23)7-2-4-9(14(20)21)16-12(7)11(6)15-8/h1-5H,(H,18,19)(H,20,21).
What are the key properties of 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid?
5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid has a molecular weight of 313.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,10-phenanthroline-2,9-dicarboxylic acid is sourced from PubChem (CID 7567138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).