4-(1,10-phenanthrolin-5-yl)benzoic acid

C19H12N2O2 — CID 132537063

IUPAC4-(1,10-phenanthrolin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3cccnc3c3ncccc23)cc1
InChIInChI=1S/C19H12N2O2/c22-19(23)13-7-5-12(6-8-13)16-11-14-3-1-9-20-17(14)18-15(16)4-2-10-21-18/h1-11H,(H,22,23)
InChIKeyWDRBWKSTPGMTHS-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.15
Rot. Bonds2

About 4-(1,10-phenanthrolin-5-yl)benzoic acid

4-(1,10-phenanthrolin-5-yl)benzoic acid (PubChem CID 132537063) has the molecular formula C19H12N2O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-(1,10-phenanthrolin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,10-phenanthrolin-5-yl)benzoic acid
PubChem CID132537063
Molecular FormulaC19H12N2O2
Molecular Weight300.32 g/mol
Exact Mass300.09
IUPAC Name4-(1,10-phenanthrolin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3cccnc3c3ncccc23)cc1
InChIInChI=1S/C19H12N2O2/c22-19(23)13-7-5-12(6-8-13)16-11-14-3-1-9-20-17(14)18-15(16)4-2-10-21-18/h1-11H,(H,22,23)
InChIKeyWDRBWKSTPGMTHS-UHFFFAOYSA-N
XLogP4.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(1,10-phenanthrolin-5-yl)benzoic acid?
The IUPAC name of 4-(1,10-phenanthrolin-5-yl)benzoic acid (CID 132537063) is 4-(1,10-phenanthrolin-5-yl)benzoic acid.
What is the SMILES notation for 4-(1,10-phenanthrolin-5-yl)benzoic acid?
The canonical SMILES for 4-(1,10-phenanthrolin-5-yl)benzoic acid is O=C(O)c1ccc(-c2cc3cccnc3c3ncccc23)cc1.
What is the InChIKey of 4-(1,10-phenanthrolin-5-yl)benzoic acid?
The InChIKey is WDRBWKSTPGMTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2/c22-19(23)13-7-5-12(6-8-13)16-11-14-3-1-9-20-17(14)18-15(16)4-2-10-21-18/h1-11H,(H,22,23).
What are the key properties of 4-(1,10-phenanthrolin-5-yl)benzoic acid?
4-(1,10-phenanthrolin-5-yl)benzoic acid has a molecular weight of 300.32 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,10-phenanthrolin-5-yl)benzoic acid is sourced from PubChem (CID 132537063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).