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

C16H13BrN2O3 — CID 142621099

IUPACethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(cc(Br)c3cccnc32)c1=O
InChIInChI=1S/C16H13BrN2O3/c1-3-22-16(21)11-8-19(2)14-10(15(11)20)7-12(17)9-5-4-6-18-13(9)14/h4-8H,3H2,1-2H3
InChIKeyBRMQCVPDHIHZTG-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.03
Rot. Bonds2

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

ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate (PubChem CID 142621099) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
PubChem CID142621099
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Nameethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(cc(Br)c3cccnc32)c1=O
InChIInChI=1S/C16H13BrN2O3/c1-3-22-16(21)11-8-19(2)14-10(15(11)20)7-12(17)9-5-4-6-18-13(9)14/h4-8H,3H2,1-2H3
InChIKeyBRMQCVPDHIHZTG-UHFFFAOYSA-N
XLogP3.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.03
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-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621098
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-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate (CID 142621099) is ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate is CCOC(=O)c1cn(C)c2c(cc(Br)c3cccnc32)c1=O.
What is the InChIKey of ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The InChIKey is BRMQCVPDHIHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-3-22-16(21)11-8-19(2)14-10(15(11)20)7-12(17)9-5-4-6-18-13(9)14/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate has a molecular weight of 361.20 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate is sourced from PubChem (CID 142621099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).