ethyl 1-carbonobromidoylcyclobutane-1-carboxylate

C8H11BrO3 — CID 20826021

IUPACethyl 1-carbonobromidoylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Br)CCC1
InChIInChI=1S/C8H11BrO3/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3
InChIKeyIZEFNFUSGIZPOL-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.64
Rot. Bonds3

About ethyl 1-carbonobromidoylcyclobutane-1-carboxylate

ethyl 1-carbonobromidoylcyclobutane-1-carboxylate (PubChem CID 20826021) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is ethyl 1-carbonobromidoylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-carbonobromidoylcyclobutane-1-carboxylate
PubChem CID20826021
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Nameethyl 1-carbonobromidoylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Br)CCC1
InChIInChI=1S/C8H11BrO3/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3
InChIKeyIZEFNFUSGIZPOL-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate
CID 130238313
1-O'-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl cyclobutane-1,1-dicarboxylate
CID 118183207
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
CID 11515597
ethyl 1-(cyclohexylmethylcarbamoyl)cyclobutane-1-carboxylate
CID 175632090
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
ethyl 2-acetylspiro[3.4]octane-2-carboxylate
CID 79560430
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232

Frequently Asked Questions

What is the IUPAC name of ethyl 1-carbonobromidoylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-carbonobromidoylcyclobutane-1-carboxylate (CID 20826021) is ethyl 1-carbonobromidoylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-carbonobromidoylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-carbonobromidoylcyclobutane-1-carboxylate is CCOC(=O)C1(C(=O)Br)CCC1.
What is the InChIKey of ethyl 1-carbonobromidoylcyclobutane-1-carboxylate?
The InChIKey is IZEFNFUSGIZPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3.
What are the key properties of ethyl 1-carbonobromidoylcyclobutane-1-carboxylate?
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate has a molecular weight of 235.08 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-carbonobromidoylcyclobutane-1-carboxylate is sourced from PubChem (CID 20826021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).