[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid

C8H10BNO2 — CID 143378126

IUPAC[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid
SMILESC=C/C(=C\C(C#N)=C/C)B(O)O
InChIInChI=1S/C8H10BNO2/c1-3-7(6-10)5-8(4-2)9(11)12/h3-5,11-12H,2H2,1H3/b7-3+,8-5+
InChIKeyGZVZYKXBJBDBCN-IUMFQGNOSA-N
MW162.98 g/mol
LogP0.58
Rot. Bonds3

About [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid

[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid (PubChem CID 143378126) has the molecular formula C8H10BNO2 and a molecular weight of 162.98 g/mol. Its IUPAC name is [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid.

Molecular Properties

Compound Name[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid
PubChem CID143378126
Molecular FormulaC8H10BNO2
Molecular Weight162.98 g/mol
Exact Mass163.08
IUPAC Name[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid
SMILESC=C/C(=C\C(C#N)=C/C)B(O)O
InChIInChI=1S/C8H10BNO2/c1-3-7(6-10)5-8(4-2)9(11)12/h3-5,11-12H,2H2,1H3/b7-3+,8-5+
InChIKeyGZVZYKXBJBDBCN-IUMFQGNOSA-N
XLogP0.58
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.98
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid?
The IUPAC name of [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid (CID 143378126) is [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid.
What is the SMILES notation for [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid?
The canonical SMILES for [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid is C=C/C(=C\C(C#N)=C/C)B(O)O.
What is the InChIKey of [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid?
The InChIKey is GZVZYKXBJBDBCN-IUMFQGNOSA-N. The full InChI is InChI=1S/C8H10BNO2/c1-3-7(6-10)5-8(4-2)9(11)12/h3-5,11-12H,2H2,1H3/b7-3+,8-5+.
What are the key properties of [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid?
[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid has a molecular weight of 162.98 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid is sourced from PubChem (CID 143378126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).