1,10-phenanthroline-4,7-dicarboxylic acid

C14H8N2O4 — CID 12011615

IUPAC1,10-phenanthroline-4,7-dicarboxylic acid
SMILESO=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12
InChIInChI=1S/C14H8N2O4/c17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11/h1-6H,(H,17,18)(H,19,20)
InChIKeyMBOIBXSDCWRKJR-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.18
Rot. Bonds2

About 1,10-phenanthroline-4,7-dicarboxylic acid

1,10-phenanthroline-4,7-dicarboxylic acid (PubChem CID 12011615) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1,10-phenanthroline-4,7-dicarboxylic acid.

Molecular Properties

Compound Name1,10-phenanthroline-4,7-dicarboxylic acid
PubChem CID12011615
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name1,10-phenanthroline-4,7-dicarboxylic acid
SMILESO=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12
InChIInChI=1S/C14H8N2O4/c17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11/h1-6H,(H,17,18)(H,19,20)
InChIKeyMBOIBXSDCWRKJR-UHFFFAOYSA-N
XLogP2.18
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-phenanthroline-4,7-dicarboxylic acid?
The IUPAC name of 1,10-phenanthroline-4,7-dicarboxylic acid (CID 12011615) is 1,10-phenanthroline-4,7-dicarboxylic acid.
What is the SMILES notation for 1,10-phenanthroline-4,7-dicarboxylic acid?
The canonical SMILES for 1,10-phenanthroline-4,7-dicarboxylic acid is O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.
What is the InChIKey of 1,10-phenanthroline-4,7-dicarboxylic acid?
The InChIKey is MBOIBXSDCWRKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 1,10-phenanthroline-4,7-dicarboxylic acid?
1,10-phenanthroline-4,7-dicarboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-phenanthroline-4,7-dicarboxylic acid is sourced from PubChem (CID 12011615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).