ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate

C14H14BrNO3 — CID 107577354

IUPACethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(C)c(Br)c(C)c2c1=O
InChIInChI=1S/C14H14BrNO3/c1-4-19-14(18)9-6-16-10-5-7(2)12(15)8(3)11(10)13(9)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyMIUVMMHNYNSUFZ-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.08
Rot. Bonds2

About ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 107577354) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID107577354
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Nameethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(C)c(Br)c(C)c2c1=O
InChIInChI=1S/C14H14BrNO3/c1-4-19-14(18)9-6-16-10-5-7(2)12(15)8(3)11(10)13(9)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyMIUVMMHNYNSUFZ-UHFFFAOYSA-N
XLogP3.08
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 6-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 689824
Ethyl 6-bromo-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 619729
Ethyl 7-bromo-4-hydroxyquinoline-3-carboxylate
CID 683685
6-Bromo-3-ethoxycarbonyl-2-methyl-4-quinolone
CID 11616547
Ethyl 4-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinoline-3-carboxylate
CID 707153
Ethyl 6-bromo-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 10448324
3-Quinolinecarboxylic acid, 6-bromo-4-hydroxy-2-phenyl-, ethyl ester
CID 3022164
Ethyl 4-hydroxy-5-methylquinoline-3-carboxylate
CID 21829729
Ethyl 8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 676056
Ethyl 4-hydroxy-5,7-dimethylquinoline-3-carboxylate
CID 687168
Ethyl 8-bromo-6-fluoro-4-hydroxyquinoline-3-carboxylate
CID 10041300
5,7-Bis(trifluoromethyl)-4-hydroxyquinoline-3-carboxylic acid ethyl ester
CID 2737156

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate (CID 107577354) is ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(C)c(Br)c(C)c2c1=O.
What is the InChIKey of ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is MIUVMMHNYNSUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-4-19-14(18)9-6-16-10-5-7(2)12(15)8(3)11(10)13(9)17/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 324.17 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 107577354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).