[(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid

C7H8BNO2 — CID 144587711

IUPAC[(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid
SMILESC=C/C=C(/B(O)O)C(=C)C#N
InChIInChI=1S/C7H8BNO2/c1-3-4-7(8(10)11)6(2)5-9/h3-4,10-11H,1-2H2/b7-4+
InChIKeyLHBJYAONEMUNEU-QPJJXVBHSA-N
MW148.96 g/mol
LogP0.19
Rot. Bonds3

About [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid

[(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid (PubChem CID 144587711) has the molecular formula C7H8BNO2 and a molecular weight of 148.96 g/mol. Its IUPAC name is [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid.

Molecular Properties

Compound Name[(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid
PubChem CID144587711
Molecular FormulaC7H8BNO2
Molecular Weight148.96 g/mol
Exact Mass149.06
IUPAC Name[(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid
SMILESC=C/C=C(/B(O)O)C(=C)C#N
InChIInChI=1S/C7H8BNO2/c1-3-4-7(8(10)11)6(2)5-9/h3-4,10-11H,1-2H2/b7-4+
InChIKeyLHBJYAONEMUNEU-QPJJXVBHSA-N
XLogP0.19
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.96
LogP ≤ 50.19
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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Related Compounds

ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid
CID 162724442
2-cyanoprop-2-enoate;prop-2-enal
CID 19379505
2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 123756126
(2E)-2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 144768753
[(2Z)-penta-2,4-dien-2-yl]boronic acid
CID 89434988
(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile
CID 144961491
boric acid;zinc;dihydrate
CID 173216285
3-formyl-2-methylidenebut-3-enenitrile
CID 174326987
(3E)-2-chlorohexa-1,3,5-trien-3-amine
CID 156824437
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
CID 86733830
[(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid
CID 177060114

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid?
The IUPAC name of [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid (CID 144587711) is [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid.
What is the SMILES notation for [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid?
The canonical SMILES for [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid is C=C/C=C(/B(O)O)C(=C)C#N.
What is the InChIKey of [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid?
The InChIKey is LHBJYAONEMUNEU-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H8BNO2/c1-3-4-7(8(10)11)6(2)5-9/h3-4,10-11H,1-2H2/b7-4+.
What are the key properties of [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid?
[(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid has a molecular weight of 148.96 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid is sourced from PubChem (CID 144587711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).