ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate

C17H17N3O3 — CID 142621111

IUPACethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(cc(N)c3cccnc32)c1=O
InChIInChI=1S/C17H17N3O3/c1-3-20-9-12(17(22)23-4-2)16(21)11-8-13(18)10-6-5-7-19-14(10)15(11)20/h5-9H,3-4,18H2,1-2H3
InChIKeyAYNHGRAPXYLSDM-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.33
Rot. Bonds3

About ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate

ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate (PubChem CID 142621111) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
PubChem CID142621111
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(cc(N)c3cccnc32)c1=O
InChIInChI=1S/C17H17N3O3/c1-3-20-9-12(17(22)23-4-2)16(21)11-8-13(18)10-6-5-7-19-14(10)15(11)20/h5-9H,3-4,18H2,1-2H3
InChIKeyAYNHGRAPXYLSDM-UHFFFAOYSA-N
XLogP2.33
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The IUPAC name of ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate (CID 142621111) is ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The canonical SMILES for ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate is CCOC(=O)c1cn(CC)c2c(cc(N)c3cccnc32)c1=O.
What is the InChIKey of ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The InChIKey is AYNHGRAPXYLSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-20-9-12(17(22)23-4-2)16(21)11-8-13(18)10-6-5-7-19-14(10)15(11)20/h5-9H,3-4,18H2,1-2H3.
What are the key properties of ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate is sourced from PubChem (CID 142621111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).