dimethyl 1,10-phenanthroline-2,9-dicarboxylate

C16H12N2O4 — CID 10957422

IUPACdimethyl 1,10-phenanthroline-2,9-dicarboxylate
SMILESCOC(=O)c1ccc2ccc3ccc(C(=O)OC)nc3c2n1
InChIInChI=1S/C16H12N2O4/c1-21-15(19)11-7-5-9-3-4-10-6-8-12(16(20)22-2)18-14(10)13(9)17-11/h3-8H,1-2H3
InChIKeyURMOYCVRIPQSGY-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.36
Rot. Bonds2

About dimethyl 1,10-phenanthroline-2,9-dicarboxylate

dimethyl 1,10-phenanthroline-2,9-dicarboxylate (PubChem CID 10957422) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is dimethyl 1,10-phenanthroline-2,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,10-phenanthroline-2,9-dicarboxylate
PubChem CID10957422
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Namedimethyl 1,10-phenanthroline-2,9-dicarboxylate
SMILESCOC(=O)c1ccc2ccc3ccc(C(=O)OC)nc3c2n1
InChIInChI=1S/C16H12N2O4/c1-21-15(19)11-7-5-9-3-4-10-6-8-12(16(20)22-2)18-14(10)13(9)17-11/h3-8H,1-2H3
InChIKeyURMOYCVRIPQSGY-UHFFFAOYSA-N
XLogP2.36
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
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 dimethyl 1,10-phenanthroline-2,9-dicarboxylate?
The IUPAC name of dimethyl 1,10-phenanthroline-2,9-dicarboxylate (CID 10957422) is dimethyl 1,10-phenanthroline-2,9-dicarboxylate.
What is the SMILES notation for dimethyl 1,10-phenanthroline-2,9-dicarboxylate?
The canonical SMILES for dimethyl 1,10-phenanthroline-2,9-dicarboxylate is COC(=O)c1ccc2ccc3ccc(C(=O)OC)nc3c2n1.
What is the InChIKey of dimethyl 1,10-phenanthroline-2,9-dicarboxylate?
The InChIKey is URMOYCVRIPQSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-15(19)11-7-5-9-3-4-10-6-8-12(16(20)22-2)18-14(10)13(9)17-11/h3-8H,1-2H3.
What are the key properties of dimethyl 1,10-phenanthroline-2,9-dicarboxylate?
dimethyl 1,10-phenanthroline-2,9-dicarboxylate has a molecular weight of 296.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,10-phenanthroline-2,9-dicarboxylate is sourced from PubChem (CID 10957422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).