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

C17H15BrN2O3 — CID 142621098

IUPACethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(cc(Br)c3cccnc32)c1=O
InChIInChI=1S/C17H15BrN2O3/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,3-4H2,1-2H3
InChIKeyKPSRYRUXIKUCCU-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.51
Rot. Bonds3

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

ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate (PubChem CID 142621098) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
PubChem CID142621098
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Nameethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(cc(Br)c3cccnc32)c1=O
InChIInChI=1S/C17H15BrN2O3/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,3-4H2,1-2H3
InChIKeyKPSRYRUXIKUCCU-UHFFFAOYSA-N
XLogP3.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.51
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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Related Compounds

ethyl 4-oxo-1H-1,10-phenanthroline-3-carboxylate
CID 327508
6-Bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 142621100
Ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 12840762
Ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621099
Ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621101
Ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621105
Ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621111
1-Ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 85876101
ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate
CID 162673834
1-Methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 162675745
Ethyl 6-bromoquinoline-3-carboxylate
CID 12034638
ethyl 6-fluoro-4-oxo-1H-1,10-phenanthroline-3-carboxylate
CID 9947792

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate (CID 142621098) is ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate is CCOC(=O)c1cn(CC)c2c(cc(Br)c3cccnc32)c1=O.
What is the InChIKey of ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The InChIKey is KPSRYRUXIKUCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/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,3-4H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate has a molecular weight of 375.22 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate is sourced from PubChem (CID 142621098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).