2-acetyl-1,7-phenanthroline-4-carboxylic acid

C15H10N2O3 — CID 175126800

IUPAC2-acetyl-1,7-phenanthroline-4-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)c2ccc3ncccc3c2n1
InChIInChI=1S/C15H10N2O3/c1-8(18)13-7-11(15(19)20)9-4-5-12-10(14(9)17-13)3-2-6-16-12/h2-7H,1H3,(H,19,20)
InChIKeyILRDHNYQYOYXAK-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.68
Rot. Bonds2

About 2-acetyl-1,7-phenanthroline-4-carboxylic acid

2-acetyl-1,7-phenanthroline-4-carboxylic acid (PubChem CID 175126800) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-acetyl-1,7-phenanthroline-4-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-1,7-phenanthroline-4-carboxylic acid
PubChem CID175126800
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name2-acetyl-1,7-phenanthroline-4-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)c2ccc3ncccc3c2n1
InChIInChI=1S/C15H10N2O3/c1-8(18)13-7-11(15(19)20)9-4-5-12-10(14(9)17-13)3-2-6-16-12/h2-7H,1H3,(H,19,20)
InChIKeyILRDHNYQYOYXAK-UHFFFAOYSA-N
XLogP2.68
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-acetyl-1,7-phenanthroline-4-carboxylic acid?
The IUPAC name of 2-acetyl-1,7-phenanthroline-4-carboxylic acid (CID 175126800) is 2-acetyl-1,7-phenanthroline-4-carboxylic acid.
What is the SMILES notation for 2-acetyl-1,7-phenanthroline-4-carboxylic acid?
The canonical SMILES for 2-acetyl-1,7-phenanthroline-4-carboxylic acid is CC(=O)c1cc(C(=O)O)c2ccc3ncccc3c2n1.
What is the InChIKey of 2-acetyl-1,7-phenanthroline-4-carboxylic acid?
The InChIKey is ILRDHNYQYOYXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c1-8(18)13-7-11(15(19)20)9-4-5-12-10(14(9)17-13)3-2-6-16-12/h2-7H,1H3,(H,19,20).
What are the key properties of 2-acetyl-1,7-phenanthroline-4-carboxylic acid?
2-acetyl-1,7-phenanthroline-4-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,7-phenanthroline-4-carboxylic acid is sourced from PubChem (CID 175126800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).