ethyl 1-(bromomethyl)cyclobutane-1-carboxylate

C8H13BrO2 — CID 127263900

IUPACethyl 1-(bromomethyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CBr)CCC1
InChIInChI=1S/C8H13BrO2/c1-2-11-7(10)8(6-9)4-3-5-8/h2-6H2,1H3
InChIKeyCSEMXWCKZJYMAN-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.11
Rot. Bonds3

About ethyl 1-(bromomethyl)cyclobutane-1-carboxylate

ethyl 1-(bromomethyl)cyclobutane-1-carboxylate (PubChem CID 127263900) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is ethyl 1-(bromomethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(bromomethyl)cyclobutane-1-carboxylate
PubChem CID127263900
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Nameethyl 1-(bromomethyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CBr)CCC1
InChIInChI=1S/C8H13BrO2/c1-2-11-7(10)8(6-9)4-3-5-8/h2-6H2,1H3
InChIKeyCSEMXWCKZJYMAN-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338
ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate
CID 10015501
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381
ethyl 1-but-2-ynylcyclobutane-1-carboxylate
CID 20565057
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate
CID 86662608
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(bromomethyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(bromomethyl)cyclobutane-1-carboxylate (CID 127263900) is ethyl 1-(bromomethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(bromomethyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(bromomethyl)cyclobutane-1-carboxylate is CCOC(=O)C1(CBr)CCC1.
What is the InChIKey of ethyl 1-(bromomethyl)cyclobutane-1-carboxylate?
The InChIKey is CSEMXWCKZJYMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-2-11-7(10)8(6-9)4-3-5-8/h2-6H2,1H3.
What are the key properties of ethyl 1-(bromomethyl)cyclobutane-1-carboxylate?
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate has a molecular weight of 221.09 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(bromomethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 127263900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).