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'}

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Related Compounds

methyl 5-bromo-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193320
ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate
CID 156819000
diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
CID 122193082
ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630637
ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86335904
ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate
CID 70394280
ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate
CID 125481091
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
ethyl 2-(2-amino-6-bromo-3,4-dihydro-1H-naphthalen-2-yl)acetate
CID 79849161
ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
CID 67937685
ethyl 6-bromo-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylate
CID 105360270

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).