ethyl 3-(1,2,2-tribromocyclopropyl)propanoate

C8H11Br3O2 — CID 67374723

IUPACethyl 3-(1,2,2-tribromocyclopropyl)propanoate
SMILESCCOC(=O)CCC1(Br)CC1(Br)Br
InChIInChI=1S/C8H11Br3O2/c1-2-13-6(12)3-4-7(9)5-8(7,10)11/h2-5H2,1H3
InChIKeySNZWALSVBDHTQL-UHFFFAOYSA-N
MW378.89 g/mol
LogP3.35
Rot. Bonds4

About ethyl 3-(1,2,2-tribromocyclopropyl)propanoate

ethyl 3-(1,2,2-tribromocyclopropyl)propanoate (PubChem CID 67374723) has the molecular formula C8H11Br3O2 and a molecular weight of 378.89 g/mol. Its IUPAC name is ethyl 3-(1,2,2-tribromocyclopropyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,2,2-tribromocyclopropyl)propanoate
PubChem CID67374723
Molecular FormulaC8H11Br3O2
Molecular Weight378.89 g/mol
Exact Mass375.83
IUPAC Nameethyl 3-(1,2,2-tribromocyclopropyl)propanoate
SMILESCCOC(=O)CCC1(Br)CC1(Br)Br
InChIInChI=1S/C8H11Br3O2/c1-2-13-6(12)3-4-7(9)5-8(7,10)11/h2-5H2,1H3
InChIKeySNZWALSVBDHTQL-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-(1,2,2-tribromocyclopropyl)propanoate 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 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
CID 162539585
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
ethyl 3-(1-hydroxy-3-methoxycyclobutyl)propanoate
CID 106824103
cyclohexane;ethyl 3-hydroxypropanoate
CID 66723780

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2,2-tribromocyclopropyl)propanoate?
The IUPAC name of ethyl 3-(1,2,2-tribromocyclopropyl)propanoate (CID 67374723) is ethyl 3-(1,2,2-tribromocyclopropyl)propanoate.
What is the SMILES notation for ethyl 3-(1,2,2-tribromocyclopropyl)propanoate?
The canonical SMILES for ethyl 3-(1,2,2-tribromocyclopropyl)propanoate is CCOC(=O)CCC1(Br)CC1(Br)Br.
What is the InChIKey of ethyl 3-(1,2,2-tribromocyclopropyl)propanoate?
The InChIKey is SNZWALSVBDHTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br3O2/c1-2-13-6(12)3-4-7(9)5-8(7,10)11/h2-5H2,1H3.
What are the key properties of ethyl 3-(1,2,2-tribromocyclopropyl)propanoate?
ethyl 3-(1,2,2-tribromocyclopropyl)propanoate has a molecular weight of 378.89 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2,2-tribromocyclopropyl)propanoate is sourced from PubChem (CID 67374723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).