2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate

C8H10Br3O2- — CID 22564703

IUPAC2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(CC(Br)(Br)Br)C1C(=O)[O-]
InChIInChI=1S/C8H11Br3O2/c1-7(2)4(3-8(9,10)11)5(7)6(12)13/h4-5H,3H2,1-2H3,(H,12,13)/p-1
InChIKeyFKKGAYQYTJBFPX-UHFFFAOYSA-M
MW377.88 g/mol
LogP2.24
Rot. Bonds2

About 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate

2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate (PubChem CID 22564703) has the molecular formula C8H10Br3O2- and a molecular weight of 377.88 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate
PubChem CID22564703
Molecular FormulaC8H10Br3O2-
Molecular Weight377.88 g/mol
Exact Mass374.82
IUPAC Name2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(CC(Br)(Br)Br)C1C(=O)[O-]
InChIInChI=1S/C8H11Br3O2/c1-7(2)4(3-8(9,10)11)5(7)6(12)13/h4-5H,3H2,1-2H3,(H,12,13)/p-1
InChIKeyFKKGAYQYTJBFPX-UHFFFAOYSA-M
XLogP2.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.24
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

sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23686973
sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 170695891
3-(methoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22564701
diazanium;3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 118988856
2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonyl chloride
CID 12901011
cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 70378229
(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
CID 59116134
trans-methyl (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12607838
cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22827326
3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 19025111
trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23260334
disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate
CID 102246223

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate?
The IUPAC name of 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate (CID 22564703) is 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate?
The canonical SMILES for 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate is CC1(C)C(CC(Br)(Br)Br)C1C(=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate?
The InChIKey is FKKGAYQYTJBFPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11Br3O2/c1-7(2)4(3-8(9,10)11)5(7)6(12)13/h4-5H,3H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate?
2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate has a molecular weight of 377.88 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 22564703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).