9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane

C17H22BClO — CID 122206589

IUPAC9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane
SMILESC/C=C(\OB1C2CCCC1CCC2)c1ccc(Cl)cc1
InChIInChI=1S/C17H22BClO/c1-2-17(13-9-11-16(19)12-10-13)20-18-14-5-3-6-15(18)8-4-7-14/h2,9-12,14-15H,3-8H2,1H3/b17-2-
InChIKeyGHCCKRZMWAPXOR-LILWFEGDSA-N
MW288.63 g/mol
LogP5.82
Rot. Bonds3

About 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane

9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane (PubChem CID 122206589) has the molecular formula C17H22BClO and a molecular weight of 288.63 g/mol. Its IUPAC name is 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane
PubChem CID122206589
Molecular FormulaC17H22BClO
Molecular Weight288.63 g/mol
Exact Mass288.15
IUPAC Name9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane
SMILESC/C=C(\OB1C2CCCC1CCC2)c1ccc(Cl)cc1
InChIInChI=1S/C17H22BClO/c1-2-17(13-9-11-16(19)12-10-13)20-18-14-5-3-6-15(18)8-4-7-14/h2,9-12,14-15H,3-8H2,1H3/b17-2-
InChIKeyGHCCKRZMWAPXOR-LILWFEGDSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane (CID 122206589) is 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane is C/C=C(\OB1C2CCCC1CCC2)c1ccc(Cl)cc1.
What is the InChIKey of 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane?
The InChIKey is GHCCKRZMWAPXOR-LILWFEGDSA-N. The full InChI is InChI=1S/C17H22BClO/c1-2-17(13-9-11-16(19)12-10-13)20-18-14-5-3-6-15(18)8-4-7-14/h2,9-12,14-15H,3-8H2,1H3/b17-2-.
What are the key properties of 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane?
9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane has a molecular weight of 288.63 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-1-(4-chlorophenyl)prop-1-enoxy]-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 122206589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).