ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate

C16H14N2O3 — CID 142621105

IUPACethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(ccc3cccnc32)c1=O
InChIInChI=1S/C16H14N2O3/c1-3-21-16(20)12-9-18(2)14-11(15(12)19)7-6-10-5-4-8-17-13(10)14/h4-9H,3H2,1-2H3
InChIKeyQRFPKGFYZBWRPX-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.26
Rot. Bonds2

About ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate

ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate (PubChem CID 142621105) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
PubChem CID142621105
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Nameethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(ccc3cccnc32)c1=O
InChIInChI=1S/C16H14N2O3/c1-3-21-16(20)12-9-18(2)14-11(15(12)19)7-6-10-5-4-8-17-13(10)14/h4-9H,3H2,1-2H3
InChIKeyQRFPKGFYZBWRPX-UHFFFAOYSA-N
XLogP2.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The IUPAC name of ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate (CID 142621105) is ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate is CCOC(=O)c1cn(C)c2c(ccc3cccnc32)c1=O.
What is the InChIKey of ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The InChIKey is QRFPKGFYZBWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-3-21-16(20)12-9-18(2)14-11(15(12)19)7-6-10-5-4-8-17-13(10)14/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate is sourced from PubChem (CID 142621105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).