6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid

C20H20N2O6 — CID 70551508

IUPAC6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid
SMILESCCCCc1cc2c(=O)cc(C(=O)O)n(C)c2c2c(=O)cc(C(=O)O)n(C)c12
InChIInChI=1S/C20H20N2O6/c1-4-5-6-10-7-11-14(23)8-12(19(25)26)22(3)18(11)16-15(24)9-13(20(27)28)21(2)17(10)16/h7-9H,4-6H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyLRLDPMYYEJUTOC-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.13
Rot. Bonds5

About 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid

6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid (PubChem CID 70551508) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid.

Molecular Properties

Compound Name6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid
PubChem CID70551508
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid
SMILESCCCCc1cc2c(=O)cc(C(=O)O)n(C)c2c2c(=O)cc(C(=O)O)n(C)c12
InChIInChI=1S/C20H20N2O6/c1-4-5-6-10-7-11-14(23)8-12(19(25)26)22(3)18(11)16-15(24)9-13(20(27)28)21(2)17(10)16/h7-9H,4-6H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyLRLDPMYYEJUTOC-UHFFFAOYSA-N
XLogP2.13
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid?
The IUPAC name of 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid (CID 70551508) is 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid.
What is the SMILES notation for 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid?
The canonical SMILES for 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid is CCCCc1cc2c(=O)cc(C(=O)O)n(C)c2c2c(=O)cc(C(=O)O)n(C)c12.
What is the InChIKey of 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid?
The InChIKey is LRLDPMYYEJUTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-4-5-6-10-7-11-14(23)8-12(19(25)26)22(3)18(11)16-15(24)9-13(20(27)28)21(2)17(10)16/h7-9H,4-6H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid?
6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid has a molecular weight of 384.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1,7-dimethyl-4,10-dioxo-1,7-phenanthroline-2,8-dicarboxylic acid is sourced from PubChem (CID 70551508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).