cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C8H9Br2O2- — CID 22827326

IUPACcis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)[O-]
InChIInChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m1/s1
InChIKeyMDIQXIJPQWLFSD-XINAWCOVSA-M
MW296.97 g/mol
LogP1.64
Rot. Bonds2

About cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 22827326) has the molecular formula C8H9Br2O2- and a molecular weight of 296.97 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID22827326
Molecular FormulaC8H9Br2O2-
Molecular Weight296.97 g/mol
Exact Mass294.90
IUPAC Namecis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)[O-]
InChIInChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m1/s1
InChIKeyMDIQXIJPQWLFSD-XINAWCOVSA-M
XLogP1.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.97
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carbonyl bromide
CID 54565449
sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 158637664
trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154317838
cis-(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154081541
cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 174986787
3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 19907288
3-[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 21274108
diazanium;3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 118988856
3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21241970
(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699972
2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate
CID 19838882
cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 27210138

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 22827326) is cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)[O-].
What is the InChIKey of cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MDIQXIJPQWLFSD-XINAWCOVSA-M. The full InChI is InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 296.97 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 cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 22827326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).