[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate

C11H8BrNO2 — CID 59742620

IUPAC[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate
SMILESCC(=O)O/C=C(\C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrNO2/c1-8(14)15-7-10(6-13)9-2-4-11(12)5-3-9/h2-5,7H,1H3/b10-7+
InChIKeyIRPOZRZVSNWCLK-JXMROGBWSA-N
MW266.09 g/mol
LogP2.88
Rot. Bonds2

About [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate

[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate (PubChem CID 59742620) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate.

Molecular Properties

Compound Name[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate
PubChem CID59742620
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate
SMILESCC(=O)O/C=C(\C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrNO2/c1-8(14)15-7-10(6-13)9-2-4-11(12)5-3-9/h2-5,7H,1H3/b10-7+
InChIKeyIRPOZRZVSNWCLK-JXMROGBWSA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] cyclopentanecarboxylate
CID 59742595
2-(4-bromophenyl)but-2-enedinitrile
CID 175198825
(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile
CID 58719896
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
methyl 4-(2-bromo-1-cyanoethenyl)benzoate
CID 175442775
(Z)-2-(4-bromophenyl)-4-sulfanylpent-2-enenitrile
CID 163641320
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
acetyl 4-bromobenzoate
CID 12637961
2-[1-(4-bromophenyl)ethylidene]propanedinitrile
CID 793588
[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate
CID 59742607
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
[2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate
CID 54287399

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate?
The IUPAC name of [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate (CID 59742620) is [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate.
What is the SMILES notation for [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate?
The canonical SMILES for [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate is CC(=O)O/C=C(\C#N)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate?
The InChIKey is IRPOZRZVSNWCLK-JXMROGBWSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-8(14)15-7-10(6-13)9-2-4-11(12)5-3-9/h2-5,7H,1H3/b10-7+.
What are the key properties of [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate?
[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate has a molecular weight of 266.09 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate is sourced from PubChem (CID 59742620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).