8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid

C18H17N3O4 — CID 21250084

IUPAC8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid
SMILESCCN(CC)C(=O)c1cnc2c3c(ccc2c1)C(=O)C(C(=O)O)C=N3
InChIInChI=1S/C18H17N3O4/c1-3-21(4-2)17(23)11-7-10-5-6-12-15(14(10)19-8-11)20-9-13(16(12)22)18(24)25/h5-9,13H,3-4H2,1-2H3,(H,24,25)
InChIKeyQHNQSLVGHFJBMI-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.32
Rot. Bonds4

About 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid

8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid (PubChem CID 21250084) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid.

Molecular Properties

Compound Name8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid
PubChem CID21250084
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid
SMILESCCN(CC)C(=O)c1cnc2c3c(ccc2c1)C(=O)C(C(=O)O)C=N3
InChIInChI=1S/C18H17N3O4/c1-3-21(4-2)17(23)11-7-10-5-6-12-15(14(10)19-8-11)20-9-13(16(12)22)18(24)25/h5-9,13H,3-4H2,1-2H3,(H,24,25)
InChIKeyQHNQSLVGHFJBMI-UHFFFAOYSA-N
XLogP2.32
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid?
The IUPAC name of 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid (CID 21250084) is 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid.
What is the SMILES notation for 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid?
The canonical SMILES for 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid is CCN(CC)C(=O)c1cnc2c3c(ccc2c1)C(=O)C(C(=O)O)C=N3.
What is the InChIKey of 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid?
The InChIKey is QHNQSLVGHFJBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-21(4-2)17(23)11-7-10-5-6-12-15(14(10)19-8-11)20-9-13(16(12)22)18(24)25/h5-9,13H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid?
8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylcarbamoyl)-4-oxo-3H-1,10-phenanthroline-3-carboxylic acid is sourced from PubChem (CID 21250084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).