2-bromoethyl formate;ethane

C5H11BrO2 — CID 143917074

IUPAC2-bromoethyl formate;ethane
SMILESCC.O=COCCBr
InChIInChI=1S/C3H5BrO2.C2H6/c4-1-2-6-3-5;1-2/h3H,1-2H2;1-2H3
InChIKeyFACQOEBOAAIKIQ-UHFFFAOYSA-N
MW183.04 g/mol
LogP1.58
Rot. Bonds3

About 2-bromoethyl formate;ethane

2-bromoethyl formate;ethane (PubChem CID 143917074) has the molecular formula C5H11BrO2 and a molecular weight of 183.04 g/mol. Its IUPAC name is 2-bromoethyl formate;ethane.

Molecular Properties

Compound Name2-bromoethyl formate;ethane
PubChem CID143917074
Molecular FormulaC5H11BrO2
Molecular Weight183.04 g/mol
Exact Mass181.99
IUPAC Name2-bromoethyl formate;ethane
SMILESCC.O=COCCBr
InChIInChI=1S/C3H5BrO2.C2H6/c4-1-2-6-3-5;1-2/h3H,1-2H2;1-2H3
InChIKeyFACQOEBOAAIKIQ-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl formate;ethane?
The IUPAC name of 2-bromoethyl formate;ethane (CID 143917074) is 2-bromoethyl formate;ethane.
What is the SMILES notation for 2-bromoethyl formate;ethane?
The canonical SMILES for 2-bromoethyl formate;ethane is CC.O=COCCBr.
What is the InChIKey of 2-bromoethyl formate;ethane?
The InChIKey is FACQOEBOAAIKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO2.C2H6/c4-1-2-6-3-5;1-2/h3H,1-2H2;1-2H3.
What are the key properties of 2-bromoethyl formate;ethane?
2-bromoethyl formate;ethane has a molecular weight of 183.04 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl formate;ethane is sourced from PubChem (CID 143917074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).