trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H15BrO2 — CID 101202884

IUPACtrans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](/C=C(\Br)c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C14H15BrO2/c1-14(2)10(12(14)13(16)17)8-11(15)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,16,17)/b11-8-/t10-,12-/m1/s1
InChIKeySCVCBBNEHRKPMK-ANRSTRNGSA-N
MW295.18 g/mol
LogP3.78
Rot. Bonds3

About trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 101202884) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID101202884
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Nametrans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](/C=C(\Br)c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C14H15BrO2/c1-14(2)10(12(14)13(16)17)8-11(15)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,16,17)/b11-8-/t10-,12-/m1/s1
InChIKeySCVCBBNEHRKPMK-ANRSTRNGSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 54563404
3-(2,2-diphenylethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 57302576
3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70529955
trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22810822
CID 170844573
CID 170844573
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54065526
cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139605031
3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 163472369
(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 173498723
3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57046175
(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54049478

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 101202884) is trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](/C=C(\Br)c2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SCVCBBNEHRKPMK-ANRSTRNGSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-14(2)10(12(14)13(16)17)8-11(15)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,16,17)/b11-8-/t10-,12-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 295.18 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 101202884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).