2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid

C7H9BrO4 — CID 139621481

IUPAC2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(Br)CC1C(=O)O
InChIInChI=1S/C7H9BrO4/c1-2-12-6(11)7(8)3-4(7)5(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyKLLNOZASJQRTNT-UHFFFAOYSA-N
MW237.05 g/mol
LogP0.79
Rot. Bonds3

About 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid

2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 139621481) has the molecular formula C7H9BrO4 and a molecular weight of 237.05 g/mol. Its IUPAC name is 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID139621481
Molecular FormulaC7H9BrO4
Molecular Weight237.05 g/mol
Exact Mass235.97
IUPAC Name2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(Br)CC1C(=O)O
InChIInChI=1S/C7H9BrO4/c1-2-12-6(11)7(8)3-4(7)5(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyKLLNOZASJQRTNT-UHFFFAOYSA-N
XLogP0.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.05
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
CID 22371314
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
diethyl 2-(bromomethyl)cyclopropane-1,1-dicarboxylate
CID 12740750
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819
ethyl 1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate
CID 12035454
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
CID 11325057
ethyl 2-hydroxy-1-methoxycyclopropane-1-carboxylate
CID 123166470
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid (CID 139621481) is 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid is CCOC(=O)C1(Br)CC1C(=O)O.
What is the InChIKey of 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is KLLNOZASJQRTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO4/c1-2-12-6(11)7(8)3-4(7)5(9)10/h4H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid?
2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 237.05 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 139621481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).