2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid

C15H12N2O2 — CID 619875

IUPAC2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)c3ccc(C)nc3c2n1
InChIInChI=1S/C15H12N2O2/c1-8-3-5-10-7-12(15(18)19)11-6-4-9(2)17-14(11)13(10)16-8/h3-7H,1-2H3,(H,18,19)
InChIKeySDWCEVMJPFJVCG-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.10
Rot. Bonds1

About 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid

2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid (PubChem CID 619875) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid.

Molecular Properties

Compound Name2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid
PubChem CID619875
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)c3ccc(C)nc3c2n1
InChIInChI=1S/C15H12N2O2/c1-8-3-5-10-7-12(15(18)19)11-6-4-9(2)17-14(11)13(10)16-8/h3-7H,1-2H3,(H,18,19)
InChIKeySDWCEVMJPFJVCG-UHFFFAOYSA-N
XLogP3.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.10
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 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid?
The IUPAC name of 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid (CID 619875) is 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid.
What is the SMILES notation for 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid?
The canonical SMILES for 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid is Cc1ccc2cc(C(=O)O)c3ccc(C)nc3c2n1.
What is the InChIKey of 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid?
The InChIKey is SDWCEVMJPFJVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-8-3-5-10-7-12(15(18)19)11-6-4-9(2)17-14(11)13(10)16-8/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid?
2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid is sourced from PubChem (CID 619875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).