ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate

C13H14BrNO3 — CID 59778158

IUPACethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1(C)Cc2cc(Br)ccc2NC1=O
InChIInChI=1S/C13H14BrNO3/c1-3-18-12(17)13(2)7-8-6-9(14)4-5-10(8)15-11(13)16/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyBQOQWRGHWDSZOH-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.51
Rot. Bonds2

About ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate

ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate (PubChem CID 59778158) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
PubChem CID59778158
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Nameethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1(C)Cc2cc(Br)ccc2NC1=O
InChIInChI=1S/C13H14BrNO3/c1-3-18-12(17)13(2)7-8-6-9(14)4-5-10(8)15-11(13)16/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyBQOQWRGHWDSZOH-UHFFFAOYSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate (CID 59778158) is ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate is CCOC(=O)C1(C)Cc2cc(Br)ccc2NC1=O.
What is the InChIKey of ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate?
The InChIKey is BQOQWRGHWDSZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-3-18-12(17)13(2)7-8-6-9(14)4-5-10(8)15-11(13)16/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate?
ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 59778158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).