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

C13H12BrNO3 — CID 44589207

IUPACmethyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate
SMILESC=CC1CC(=O)c2cc(Br)ccc2N1C(=O)OC
InChIInChI=1S/C13H12BrNO3/c1-3-9-7-12(16)10-6-8(14)4-5-11(10)15(9)13(17)18-2/h3-6,9H,1,7H2,2H3
InChIKeyVYCNQPGLNHVYIF-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.16
Rot. Bonds1

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

methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate (PubChem CID 44589207) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate
PubChem CID44589207
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Namemethyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate
SMILESC=CC1CC(=O)c2cc(Br)ccc2N1C(=O)OC
InChIInChI=1S/C13H12BrNO3/c1-3-9-7-12(16)10-6-8(14)4-5-11(10)15(9)13(17)18-2/h3-6,9H,1,7H2,2H3
InChIKeyVYCNQPGLNHVYIF-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate (CID 44589207) is methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate is C=CC1CC(=O)c2cc(Br)ccc2N1C(=O)OC.
What is the InChIKey of methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is VYCNQPGLNHVYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-3-9-7-12(16)10-6-8(14)4-5-11(10)15(9)13(17)18-2/h3-6,9H,1,7H2,2H3.
What are the key properties of methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate?
methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-ethenyl-4-oxo-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 44589207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).