methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate

C10H11BrO3 — CID 123190349

IUPACmethyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)C(Br)CC=C1
InChIInChI=1S/C10H11BrO3/c1-6-7(10(13)14-2)4-3-5-8(11)9(6)12/h3-4,8H,5H2,1-2H3
InChIKeyAVMAGSIUTVQAQI-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.77
Rot. Bonds1

About methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate

methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate (PubChem CID 123190349) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate
PubChem CID123190349
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Namemethyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)C(Br)CC=C1
InChIInChI=1S/C10H11BrO3/c1-6-7(10(13)14-2)4-3-5-8(11)9(6)12/h3-4,8H,5H2,1-2H3
InChIKeyAVMAGSIUTVQAQI-UHFFFAOYSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate (CID 123190349) is methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate is COC(=O)C1=C(C)C(=O)C(Br)CC=C1.
What is the InChIKey of methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate?
The InChIKey is AVMAGSIUTVQAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6-7(10(13)14-2)4-3-5-8(11)9(6)12/h3-4,8H,5H2,1-2H3.
What are the key properties of methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate?
methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate has a molecular weight of 259.10 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 123190349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).