bromobenzene;ethenyl formate

C9H9BrO2 — CID 158493216

IUPACbromobenzene;ethenyl formate
SMILESBrc1ccccc1.C=COC=O
InChIInChI=1S/C6H5Br.C3H4O2/c7-6-4-2-1-3-5-6;1-2-5-3-4/h1-5H;2-3H,1H2
InChIKeyHIYNLBRCZSWRLK-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.75
Rot. Bonds2

About bromobenzene;ethenyl formate

bromobenzene;ethenyl formate (PubChem CID 158493216) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is bromobenzene;ethenyl formate.

Molecular Properties

Compound Namebromobenzene;ethenyl formate
PubChem CID158493216
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Namebromobenzene;ethenyl formate
SMILESBrc1ccccc1.C=COC=O
InChIInChI=1S/C6H5Br.C3H4O2/c7-6-4-2-1-3-5-6;1-2-5-3-4/h1-5H;2-3H,1H2
InChIKeyHIYNLBRCZSWRLK-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzene;ethenyl formate
CID 160928182
bromobenzene;prop-2-enal
CID 157341458
1,2-difluorobenzene;ethenyl formate
CID 175281370
bromobenzene;formaldehyde
CID 175054829
bromobenzene;prop-1-ene
CID 159947245
bromo(413C)cyclohexatriene
CID 66995401
bromo(113C)cyclohexatriene
CID 11094888
acetaldehyde;bromobenzene;ethane
CID 90828372
CID 45052166
CID 45052166
bromobenzene;trihydrofluoride
CID 173004651
CID 159525408
CID 159525408
bromobenzene;hydroiodide
CID 161399395

Frequently Asked Questions

What is the IUPAC name of bromobenzene;ethenyl formate?
The IUPAC name of bromobenzene;ethenyl formate (CID 158493216) is bromobenzene;ethenyl formate.
What is the SMILES notation for bromobenzene;ethenyl formate?
The canonical SMILES for bromobenzene;ethenyl formate is Brc1ccccc1.C=COC=O.
What is the InChIKey of bromobenzene;ethenyl formate?
The InChIKey is HIYNLBRCZSWRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C3H4O2/c7-6-4-2-1-3-5-6;1-2-5-3-4/h1-5H;2-3H,1H2.
What are the key properties of bromobenzene;ethenyl formate?
bromobenzene;ethenyl formate has a molecular weight of 229.07 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;ethenyl formate is sourced from PubChem (CID 158493216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).