CID 123698691

C16H22BN — CID 123698691

IUPAC—
SMILES[B]C1=C(C(C)C)C=CC(CC2=CN=C(C)CC2)C1
InChIInChI=1S/C16H22BN/c1-11(2)15-7-6-13(9-16(15)17)8-14-5-4-12(3)18-10-14/h6-7,10-11,13H,4-5,8-9H2,1-3H3
InChIKeyXKSDZYKNYKWJLB-UHFFFAOYSA-N
MW239.17 g/mol
LogP4.17
Rot. Bonds3

About CID 123698691

CID 123698691 (PubChem CID 123698691) has the molecular formula C16H22BN and a molecular weight of 239.17 g/mol.

Molecular Properties

Compound NameCID 123698691
PubChem CID123698691
Molecular FormulaC16H22BN
Molecular Weight239.17 g/mol
Exact Mass239.18
IUPAC Name—
SMILES[B]C1=C(C(C)C)C=CC(CC2=CN=C(C)CC2)C1
InChIInChI=1S/C16H22BN/c1-11(2)15-7-6-13(9-16(15)17)8-14-5-4-12(3)18-10-14/h6-7,10-11,13H,4-5,8-9H2,1-3H3
InChIKeyXKSDZYKNYKWJLB-UHFFFAOYSA-N
XLogP4.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123698691?
The IUPAC name of CID 123698691 (CID 123698691) is not available.
What is the SMILES notation for CID 123698691?
The canonical SMILES for CID 123698691 is [B]C1=C(C(C)C)C=CC(CC2=CN=C(C)CC2)C1.
What is the InChIKey of CID 123698691?
The InChIKey is XKSDZYKNYKWJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN/c1-11(2)15-7-6-13(9-16(15)17)8-14-5-4-12(3)18-10-14/h6-7,10-11,13H,4-5,8-9H2,1-3H3.
What are the key properties of CID 123698691?
CID 123698691 has a molecular weight of 239.17 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123698691 is sourced from PubChem (CID 123698691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).