4-oxo-3H-1,10-phenanthroline-3-carboxylic acid

C13H8N2O3 — CID 21250053

IUPAC4-oxo-3H-1,10-phenanthroline-3-carboxylic acid
SMILESO=C(O)C1C=Nc2c(ccc3cccnc23)C1=O
InChIInChI=1S/C13H8N2O3/c16-12-8-4-3-7-2-1-5-14-10(7)11(8)15-6-9(12)13(17)18/h1-6,9H,(H,17,18)
InChIKeySWWIZACAXYXWIB-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.83
Rot. Bonds1

About 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid

4-oxo-3H-1,10-phenanthroline-3-carboxylic acid (PubChem CID 21250053) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3H-1,10-phenanthroline-3-carboxylic acid
PubChem CID21250053
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name4-oxo-3H-1,10-phenanthroline-3-carboxylic acid
SMILESO=C(O)C1C=Nc2c(ccc3cccnc23)C1=O
InChIInChI=1S/C13H8N2O3/c16-12-8-4-3-7-2-1-5-14-10(7)11(8)15-6-9(12)13(17)18/h1-6,9H,(H,17,18)
InChIKeySWWIZACAXYXWIB-UHFFFAOYSA-N
XLogP1.83
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Rosoxacin
CID 287180
Quinoxaline-5-carboxylic acid
CID 776833
1,10-Phenanthrolin-4-ol
CID 3735617
CP 67015
CID 127557
5-Fluoro-4-oxo-1-[(4-pyridin-3-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 24963516
8-Fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46190807
Antibacterial agent 105
CID 142621095
AC1LA18U
CID 459803
1-[[5-(3-Aminophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 44251609
8-Fluoro-4-oxo-1-[(6-phenyl-3-pyridinyl)methyl]quinoline-3-carboxylic acid
CID 44477152
8-Fluoro-4-oxo-1-[(6-pyridin-3-yl-3-pyridinyl)methyl]quinoline-3-carboxylic acid
CID 44477153
5-Fluoro-4-oxo-1-(quinolin-2-ylmethyl)quinoline-3-carboxylic acid
CID 46187842

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid?
The IUPAC name of 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid (CID 21250053) is 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid.
What is the SMILES notation for 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid?
The canonical SMILES for 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid is O=C(O)C1C=Nc2c(ccc3cccnc23)C1=O.
What is the InChIKey of 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid?
The InChIKey is SWWIZACAXYXWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-12-8-4-3-7-2-1-5-14-10(7)11(8)15-6-9(12)13(17)18/h1-6,9H,(H,17,18).
What are the key properties of 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid?
4-oxo-3H-1,10-phenanthroline-3-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3H-1,10-phenanthroline-3-carboxylic acid is sourced from PubChem (CID 21250053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).