1-bromoethyl acetate

C4H7BrO2 — CID 11137505

IUPAC1-bromoethyl acetate
SMILESCC(=O)OC(C)Br
InChIInChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3
InChIKeyIIASCQBFNHWZBE-UHFFFAOYSA-N
MW167.00 g/mol
LogP1.29
Rot. Bonds1

About 1-bromoethyl acetate

1-bromoethyl acetate (PubChem CID 11137505) has the molecular formula C4H7BrO2 and a molecular weight of 167.00 g/mol. Its IUPAC name is 1-bromoethyl acetate.

Molecular Properties

Compound Name1-bromoethyl acetate
PubChem CID11137505
Molecular FormulaC4H7BrO2
Molecular Weight167.00 g/mol
Exact Mass165.96
IUPAC Name1-bromoethyl acetate
SMILESCC(=O)OC(C)Br
InChIInChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3
InChIKeyIIASCQBFNHWZBE-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.00
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromoethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl bromoacetate
CID 7748
1-Acetoxy-2-bromoethane
CID 13564
Ethyl 3-bromopropionate
CID 68320
Ethyl dibromoacetate
CID 69237
1-Butanol, 4-bromo-, 1-acetate
CID 78491
Ethanol, 1,2-dibromo-, 1-acetate
CID 32381
Butyl bromoacetate
CID 87883
Acetic acid, bromo-, propyl ester
CID 141981
Ethyl tribromoacetate
CID 521909
Acetic acid, 2-bromo-2-fluoro-, ethyl ester
CID 2733407
2,2,2-Tribromoethyl acetate
CID 11744
Ethyl 3-bromopropiolate
CID 11095178

Frequently Asked Questions

What is the IUPAC name of 1-bromoethyl acetate?
The IUPAC name of 1-bromoethyl acetate (CID 11137505) is 1-bromoethyl acetate.
What is the SMILES notation for 1-bromoethyl acetate?
The canonical SMILES for 1-bromoethyl acetate is CC(=O)OC(C)Br.
What is the InChIKey of 1-bromoethyl acetate?
The InChIKey is IIASCQBFNHWZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3.
What are the key properties of 1-bromoethyl acetate?
1-bromoethyl acetate has a molecular weight of 167.00 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethyl acetate is sourced from PubChem (CID 11137505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).