CID 123290061

C15H17BCl2O — CID 123290061

IUPAC—
SMILES[B]C1=CCC(OC2=C(Cl)C=C(C(C)C)CC2)C=C1Cl
InChIInChI=1S/C15H17BCl2O/c1-9(2)10-3-6-15(14(18)7-10)19-11-4-5-12(16)13(17)8-11/h5,7-9,11H,3-4,6H2,1-2H3
InChIKeyUCSIPQICRNESIJ-UHFFFAOYSA-N
MW295.02 g/mol
LogP4.78
Rot. Bonds3

About CID 123290061

CID 123290061 (PubChem CID 123290061) has the molecular formula C15H17BCl2O and a molecular weight of 295.02 g/mol.

Molecular Properties

Compound NameCID 123290061
PubChem CID123290061
Molecular FormulaC15H17BCl2O
Molecular Weight295.02 g/mol
Exact Mass294.07
IUPAC Name—
SMILES[B]C1=CCC(OC2=C(Cl)C=C(C(C)C)CC2)C=C1Cl
InChIInChI=1S/C15H17BCl2O/c1-9(2)10-3-6-15(14(18)7-10)19-11-4-5-12(16)13(17)8-11/h5,7-9,11H,3-4,6H2,1-2H3
InChIKeyUCSIPQICRNESIJ-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.02
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 123290061 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 123290061?
The IUPAC name of CID 123290061 (CID 123290061) is not available.
What is the SMILES notation for CID 123290061?
The canonical SMILES for CID 123290061 is [B]C1=CCC(OC2=C(Cl)C=C(C(C)C)CC2)C=C1Cl.
What is the InChIKey of CID 123290061?
The InChIKey is UCSIPQICRNESIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BCl2O/c1-9(2)10-3-6-15(14(18)7-10)19-11-4-5-12(16)13(17)8-11/h5,7-9,11H,3-4,6H2,1-2H3.
What are the key properties of CID 123290061?
CID 123290061 has a molecular weight of 295.02 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123290061 is sourced from PubChem (CID 123290061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).