CID 88944983

C12H14BClO2 — CID 88944983

IUPAC—
SMILES[B]C[C@@]1(c2ccc(C)cc2)OC[C@@H](CCl)O1
InChIInChI=1S/C12H14BClO2/c1-9-2-4-10(5-3-9)12(8-13)15-7-11(6-14)16-12/h2-5,11H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyFZFJZLLKEFLQAS-VXGBXAGGSA-N
MW236.51 g/mol
LogP2.39
Rot. Bonds3

About CID 88944983

CID 88944983 (PubChem CID 88944983) has the molecular formula C12H14BClO2 and a molecular weight of 236.51 g/mol.

Molecular Properties

Compound NameCID 88944983
PubChem CID88944983
Molecular FormulaC12H14BClO2
Molecular Weight236.51 g/mol
Exact Mass236.08
IUPAC Name—
SMILES[B]C[C@@]1(c2ccc(C)cc2)OC[C@@H](CCl)O1
InChIInChI=1S/C12H14BClO2/c1-9-2-4-10(5-3-9)12(8-13)15-7-11(6-14)16-12/h2-5,11H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyFZFJZLLKEFLQAS-VXGBXAGGSA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 88944983 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 88944983?
The IUPAC name of CID 88944983 (CID 88944983) is not available.
What is the SMILES notation for CID 88944983?
The canonical SMILES for CID 88944983 is [B]C[C@@]1(c2ccc(C)cc2)OC[C@@H](CCl)O1.
What is the InChIKey of CID 88944983?
The InChIKey is FZFJZLLKEFLQAS-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14BClO2/c1-9-2-4-10(5-3-9)12(8-13)15-7-11(6-14)16-12/h2-5,11H,6-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of CID 88944983?
CID 88944983 has a molecular weight of 236.51 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88944983 is sourced from PubChem (CID 88944983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).