6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid

C15H11BrN2O3 — CID 142621100

IUPAC6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Br)c3cccnc3c21
InChIInChI=1S/C15H11BrN2O3/c1-2-18-7-10(15(20)21)14(19)9-6-11(16)8-4-3-5-17-12(8)13(9)18/h3-7H,2H2,1H3,(H,20,21)
InChIKeyXMDLWGKZZUTGOA-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.03
Rot. Bonds2

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

6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid (PubChem CID 142621100) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
PubChem CID142621100
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Br)c3cccnc3c21
InChIInChI=1S/C15H11BrN2O3/c1-2-18-7-10(15(20)21)14(19)9-6-11(16)8-4-3-5-17-12(8)13(9)18/h3-7H,2H2,1H3,(H,20,21)
InChIKeyXMDLWGKZZUTGOA-UHFFFAOYSA-N
XLogP3.03
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

AC1LA18U
CID 459803
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-bromo-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621099
Ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621105
6-Bromo-4-methylquinoline-3-carboxylic acid
CID 39346115
1-Ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 85876101
1-Methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 162675745
3-Carboxy-4-oxo-3,4-dihydro-1,10-phenanthroline
CID 21250053
4-Oxo-2,3-dihydro-1,10-phenanthroline-3-carboxylic acid
CID 146382293
1-Ethyl-5-fluoro-4-oxopyrido[2,3-g]quinoline-3-carboxylic acid
CID 101691284
4-Ethyl-8-fluoro-1-oxo-7-piperidin-1-ylbenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523342

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The IUPAC name of 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid (CID 142621100) is 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(Br)c3cccnc3c21.
What is the InChIKey of 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The InChIKey is XMDLWGKZZUTGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c1-2-18-7-10(15(20)21)14(19)9-6-11(16)8-4-3-5-17-12(8)13(9)18/h3-7H,2H2,1H3,(H,20,21).
What are the key properties of 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid?
6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid has a molecular weight of 347.17 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid is sourced from PubChem (CID 142621100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).