3-(1,10-phenanthrolin-2-yl)phthalic acid

C20H12N2O4 — CID 90981152

IUPAC3-(1,10-phenanthrolin-2-yl)phthalic acid
SMILESO=C(O)c1cccc(-c2ccc3ccc4cccnc4c3n2)c1C(=O)O
InChIInChI=1S/C20H12N2O4/c23-19(24)14-5-1-4-13(16(14)20(25)26)15-9-8-12-7-6-11-3-2-10-21-17(11)18(12)22-15/h1-10H,(H,23,24)(H,25,26)
InChIKeyZPRJCQISJVCICK-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.85
Rot. Bonds3

About 3-(1,10-phenanthrolin-2-yl)phthalic acid

3-(1,10-phenanthrolin-2-yl)phthalic acid (PubChem CID 90981152) has the molecular formula C20H12N2O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 3-(1,10-phenanthrolin-2-yl)phthalic acid.

Molecular Properties

Compound Name3-(1,10-phenanthrolin-2-yl)phthalic acid
PubChem CID90981152
Molecular FormulaC20H12N2O4
Molecular Weight344.33 g/mol
Exact Mass344.08
IUPAC Name3-(1,10-phenanthrolin-2-yl)phthalic acid
SMILESO=C(O)c1cccc(-c2ccc3ccc4cccnc4c3n2)c1C(=O)O
InChIInChI=1S/C20H12N2O4/c23-19(24)14-5-1-4-13(16(14)20(25)26)15-9-8-12-7-6-11-3-2-10-21-17(11)18(12)22-15/h1-10H,(H,23,24)(H,25,26)
InChIKeyZPRJCQISJVCICK-UHFFFAOYSA-N
XLogP3.85
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,10-phenanthrolin-2-yl)phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bicinchoninic acid
CID 71068
4-(8-(3-Nitrophenyl)-(1,7)naphthyridin-6-yl)benzoic acid
CID 9999276
2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587
Quinoxaline-6-carboxylic acid
CID 674813
2-(2-Quinolyl)cinchoninic acid
CID 919750
8-Methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 3768281
2-(Pyridin-2-yl)quinoline-4-carboxylic acid
CID 24103
2-([1,1'-Biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
CID 133107895
2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
6-(4-Carboxyphenyl)-8-(3-cyanophenyl)-1,7-naphthyridine
CID 9928390
5-(4-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252842
5-(3-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252992

Frequently Asked Questions

What is the IUPAC name of 3-(1,10-phenanthrolin-2-yl)phthalic acid?
The IUPAC name of 3-(1,10-phenanthrolin-2-yl)phthalic acid (CID 90981152) is 3-(1,10-phenanthrolin-2-yl)phthalic acid.
What is the SMILES notation for 3-(1,10-phenanthrolin-2-yl)phthalic acid?
The canonical SMILES for 3-(1,10-phenanthrolin-2-yl)phthalic acid is O=C(O)c1cccc(-c2ccc3ccc4cccnc4c3n2)c1C(=O)O.
What is the InChIKey of 3-(1,10-phenanthrolin-2-yl)phthalic acid?
The InChIKey is ZPRJCQISJVCICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4/c23-19(24)14-5-1-4-13(16(14)20(25)26)15-9-8-12-7-6-11-3-2-10-21-17(11)18(12)22-15/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 3-(1,10-phenanthrolin-2-yl)phthalic acid?
3-(1,10-phenanthrolin-2-yl)phthalic acid has a molecular weight of 344.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,10-phenanthrolin-2-yl)phthalic acid is sourced from PubChem (CID 90981152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).