3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H14BrNO2 — CID 70529761

IUPAC3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1/C(C#N)=C\c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c1-15(2)12(13(15)14(18)19)10(8-17)7-9-3-5-11(16)6-4-9/h3-7,12-13H,1-2H3,(H,18,19)/b10-7-
InChIKeyDBJDNOZKOKJYQI-YFHOEESVSA-N
MW320.19 g/mol
LogP3.71
Rot. Bonds3

About 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70529761) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID70529761
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1/C(C#N)=C\c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c1-15(2)12(13(15)14(18)19)10(8-17)7-9-3-5-11(16)6-4-9/h3-7,12-13H,1-2H3,(H,18,19)/b10-7-
InChIKeyDBJDNOZKOKJYQI-YFHOEESVSA-N
XLogP3.71
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54012056
2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile
CID 69255455
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
(2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
CID 11013643
(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one
CID 132550401
(E)-3-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enenitrile
CID 91926716
[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
CID 121220146
cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114093278
3-(4-bromophenyl)-2-methylprop-2-enal
CID 71356769
N-[1-(4-bromophenyl)prop-1-en-2-yl]acetamide
CID 151346913
3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 175434398

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70529761) is 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1/C(C#N)=C\c1ccc(Br)cc1.
What is the InChIKey of 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DBJDNOZKOKJYQI-YFHOEESVSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-15(2)12(13(15)14(18)19)10(8-17)7-9-3-5-11(16)6-4-9/h3-7,12-13H,1-2H3,(H,18,19)/b10-7-.
What are the key properties of 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 320.19 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70529761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).