ethyl 1-bromocyclobut-2-ene-1-carboxylate

C7H9BrO2 — CID 87711721

IUPACethyl 1-bromocyclobut-2-ene-1-carboxylate
SMILESCCOC(=O)C1(Br)C=CC1
InChIInChI=1S/C7H9BrO2/c1-2-10-6(9)7(8)4-3-5-7/h3-4H,2,5H2,1H3
InChIKeyVBVCZLQOLQKMNX-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.64
Rot. Bonds2

About ethyl 1-bromocyclobut-2-ene-1-carboxylate

ethyl 1-bromocyclobut-2-ene-1-carboxylate (PubChem CID 87711721) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is ethyl 1-bromocyclobut-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-bromocyclobut-2-ene-1-carboxylate
PubChem CID87711721
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Nameethyl 1-bromocyclobut-2-ene-1-carboxylate
SMILESCCOC(=O)C1(Br)C=CC1
InChIInChI=1S/C7H9BrO2/c1-2-10-6(9)7(8)4-3-5-7/h3-4H,2,5H2,1H3
InChIKeyVBVCZLQOLQKMNX-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301
diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate
CID 159778737
ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 21430990
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
CID 11325057
2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 139621481
ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate
CID 121001949
ethyl 2-(1-hydroxy-5,5-dimethylcyclopent-2-en-1-yl)acetate
CID 15749040
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate
CID 565728

Frequently Asked Questions

What is the IUPAC name of ethyl 1-bromocyclobut-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-bromocyclobut-2-ene-1-carboxylate (CID 87711721) is ethyl 1-bromocyclobut-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-bromocyclobut-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-bromocyclobut-2-ene-1-carboxylate is CCOC(=O)C1(Br)C=CC1.
What is the InChIKey of ethyl 1-bromocyclobut-2-ene-1-carboxylate?
The InChIKey is VBVCZLQOLQKMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-2-10-6(9)7(8)4-3-5-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 1-bromocyclobut-2-ene-1-carboxylate?
ethyl 1-bromocyclobut-2-ene-1-carboxylate has a molecular weight of 205.05 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-bromocyclobut-2-ene-1-carboxylate is sourced from PubChem (CID 87711721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).