3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride

C14H13BrCl2O — CID 54563404

IUPAC3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)C(C=C(Br)c2ccc(Cl)cc2)C1C(=O)Cl
InChIInChI=1S/C14H13BrCl2O/c1-14(2)10(12(14)13(17)18)7-11(15)8-3-5-9(16)6-4-8/h3-7,10,12H,1-2H3
InChIKeyZSDJPGXWZVFDBT-UHFFFAOYSA-N
MW348.07 g/mol
LogP5.11
Rot. Bonds3

About 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride

3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride (PubChem CID 54563404) has the molecular formula C14H13BrCl2O and a molecular weight of 348.07 g/mol. Its IUPAC name is 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Name3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
PubChem CID54563404
Molecular FormulaC14H13BrCl2O
Molecular Weight348.07 g/mol
Exact Mass345.95
IUPAC Name3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)C(C=C(Br)c2ccc(Cl)cc2)C1C(=O)Cl
InChIInChI=1S/C14H13BrCl2O/c1-14(2)10(12(14)13(17)18)7-11(15)8-3-5-9(16)6-4-8/h3-7,10,12H,1-2H3
InChIKeyZSDJPGXWZVFDBT-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.07
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 101202884
1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid
CID 88726851
3-(2,2-diphenylethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 57302576
trans-(1R,3R)-3-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 88623794
(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54049478
[(1R,3S)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropyl] hydrogen carbonate
CID 88614320
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 11983901
cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 86736786
cis-(1S,3R)-N-(2-amino-1-cyclopropyl-2-oxoethyl)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 166297769
3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid
CID 91209131
trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 159613129
3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57046175

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
The IUPAC name of 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride (CID 54563404) is 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride.
What is the SMILES notation for 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
The canonical SMILES for 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride is CC1(C)C(C=C(Br)c2ccc(Cl)cc2)C1C(=O)Cl.
What is the InChIKey of 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
The InChIKey is ZSDJPGXWZVFDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2O/c1-14(2)10(12(14)13(17)18)7-11(15)8-3-5-9(16)6-4-8/h3-7,10,12H,1-2H3.
What are the key properties of 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride has a molecular weight of 348.07 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride is sourced from PubChem (CID 54563404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).