methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate

C13H13BrO3 — CID 118096707

IUPACmethyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)CC(C)=CCO2
InChIInChI=1S/C13H13BrO3/c1-8-3-4-17-12-9(5-8)6-10(7-11(12)14)13(15)16-2/h3,6-7H,4-5H2,1-2H3
InChIKeyUYBCBLDUCVNCIJ-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.12
Rot. Bonds1

About methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate

methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate (PubChem CID 118096707) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate
PubChem CID118096707
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Namemethyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)CC(C)=CCO2
InChIInChI=1S/C13H13BrO3/c1-8-3-4-17-12-9(5-8)6-10(7-11(12)14)13(15)16-2/h3,6-7H,4-5H2,1-2H3
InChIKeyUYBCBLDUCVNCIJ-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.12
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 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate?
The IUPAC name of methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate (CID 118096707) is methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate.
What is the SMILES notation for methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate?
The canonical SMILES for methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate is COC(=O)c1cc(Br)c2c(c1)CC(C)=CCO2.
What is the InChIKey of methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate?
The InChIKey is UYBCBLDUCVNCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-8-3-4-17-12-9(5-8)6-10(7-11(12)14)13(15)16-2/h3,6-7H,4-5H2,1-2H3.
What are the key properties of methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate?
methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate is sourced from PubChem (CID 118096707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).