2-bromo-5-(2-cyanoethenyl)benzoic acid

C10H6BrNO2 — CID 169484407

IUPAC2-bromo-5-(2-cyanoethenyl)benzoic acid
SMILESN#CC=Cc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H6BrNO2/c11-9-4-3-7(2-1-5-12)6-8(9)10(13)14/h1-4,6H,(H,13,14)
InChIKeyMYPZIHIJVQKIKY-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.68
Rot. Bonds2

About 2-bromo-5-(2-cyanoethenyl)benzoic acid

2-bromo-5-(2-cyanoethenyl)benzoic acid (PubChem CID 169484407) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is 2-bromo-5-(2-cyanoethenyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-cyanoethenyl)benzoic acid
PubChem CID169484407
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name2-bromo-5-(2-cyanoethenyl)benzoic acid
SMILESN#CC=Cc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H6BrNO2/c11-9-4-3-7(2-1-5-12)6-8(9)10(13)14/h1-4,6H,(H,13,14)
InChIKeyMYPZIHIJVQKIKY-UHFFFAOYSA-N
XLogP2.68
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-cyanoethenyl)benzoic acid?
The IUPAC name of 2-bromo-5-(2-cyanoethenyl)benzoic acid (CID 169484407) is 2-bromo-5-(2-cyanoethenyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2-cyanoethenyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(2-cyanoethenyl)benzoic acid is N#CC=Cc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-cyanoethenyl)benzoic acid?
The InChIKey is MYPZIHIJVQKIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO2/c11-9-4-3-7(2-1-5-12)6-8(9)10(13)14/h1-4,6H,(H,13,14).
What are the key properties of 2-bromo-5-(2-cyanoethenyl)benzoic acid?
2-bromo-5-(2-cyanoethenyl)benzoic acid has a molecular weight of 252.07 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-cyanoethenyl)benzoic acid is sourced from PubChem (CID 169484407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).