methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate

C12H10BrNO3 — CID 154729408

IUPACmethyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(Br)cc2n(C)c1=O
InChIInChI=1S/C12H10BrNO3/c1-14-10-6-8(13)4-3-7(10)5-9(11(14)15)12(16)17-2/h3-6H,1-2H3
InChIKeyOXJYPZQZSCSSOM-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.09
Rot. Bonds1

About methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate

methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate (PubChem CID 154729408) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate
PubChem CID154729408
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Namemethyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(Br)cc2n(C)c1=O
InChIInChI=1S/C12H10BrNO3/c1-14-10-6-8(13)4-3-7(10)5-9(11(14)15)12(16)17-2/h3-6H,1-2H3
InChIKeyOXJYPZQZSCSSOM-UHFFFAOYSA-N
XLogP2.09
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7-bromo-1-methyl-2-oxoquinoline-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 methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate (CID 154729408) is methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate is COC(=O)c1cc2ccc(Br)cc2n(C)c1=O.
What is the InChIKey of methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate?
The InChIKey is OXJYPZQZSCSSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-14-10-6-8(13)4-3-7(10)5-9(11(14)15)12(16)17-2/h3-6H,1-2H3.
What are the key properties of methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate?
methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-1-methyl-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 154729408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).