ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate

C9H12Br2O4 — CID 102323092

IUPACethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate
SMILESCCOC(=O)C1(COC(C)=O)CC1(Br)Br
InChIInChI=1S/C9H12Br2O4/c1-3-14-7(13)8(4-9(8,10)11)5-15-6(2)12/h3-5H2,1-2H3
InChIKeyPDVYIVQBNJQRRI-UHFFFAOYSA-N
MW344.00 g/mol
LogP1.99
Rot. Bonds4

About ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate

ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate (PubChem CID 102323092) has the molecular formula C9H12Br2O4 and a molecular weight of 344.00 g/mol. Its IUPAC name is ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate
PubChem CID102323092
Molecular FormulaC9H12Br2O4
Molecular Weight344.00 g/mol
Exact Mass341.91
IUPAC Nameethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate
SMILESCCOC(=O)C1(COC(C)=O)CC1(Br)Br
InChIInChI=1S/C9H12Br2O4/c1-3-14-7(13)8(4-9(8,10)11)5-15-6(2)12/h3-5H2,1-2H3
InChIKeyPDVYIVQBNJQRRI-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.00
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl acetate;propan-2-ol;hydrate
CID 22041847
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
CID 11325057
(cyclohexane);ethyl acetate
CID 173021642
pentadecakis(cyclohexane);ethyl acetate
CID 173010680
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;λ2-plumbane
CID 173068495

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate (CID 102323092) is ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate is CCOC(=O)C1(COC(C)=O)CC1(Br)Br.
What is the InChIKey of ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate?
The InChIKey is PDVYIVQBNJQRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2O4/c1-3-14-7(13)8(4-9(8,10)11)5-15-6(2)12/h3-5H2,1-2H3.
What are the key properties of ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate?
ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate has a molecular weight of 344.00 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate is sourced from PubChem (CID 102323092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).