4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid

C15H12N2O3 — CID 5495598

IUPAC4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid
SMILESCc1cc(=O)[nH]c2c1ccc1ncc(C(=O)O)c(C)c12
InChIInChI=1S/C15H12N2O3/c1-7-5-12(18)17-14-9(7)3-4-11-13(14)8(2)10(6-16-11)15(19)20/h3-6H,1-2H3,(H,17,18)(H,19,20)
InChIKeyCLBNKDVBVZWNEN-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.39
Rot. Bonds1

About 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid

4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid (PubChem CID 5495598) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid.

Molecular Properties

Compound Name4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid
PubChem CID5495598
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid
SMILESCc1cc(=O)[nH]c2c1ccc1ncc(C(=O)O)c(C)c12
InChIInChI=1S/C15H12N2O3/c1-7-5-12(18)17-14-9(7)3-4-11-13(14)8(2)10(6-16-11)15(19)20/h3-6H,1-2H3,(H,17,18)(H,19,20)
InChIKeyCLBNKDVBVZWNEN-UHFFFAOYSA-N
XLogP2.39
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid?
The IUPAC name of 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid (CID 5495598) is 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid.
What is the SMILES notation for 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid?
The canonical SMILES for 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid is Cc1cc(=O)[nH]c2c1ccc1ncc(C(=O)O)c(C)c12.
What is the InChIKey of 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid?
The InChIKey is CLBNKDVBVZWNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-7-5-12(18)17-14-9(7)3-4-11-13(14)8(2)10(6-16-11)15(19)20/h3-6H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid?
4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylic acid is sourced from PubChem (CID 5495598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).