CID 174083782

C15H20BCl — CID 174083782

IUPAC—
SMILES[B]CCCCCCCc1cc(C=C)ccc1Cl
InChIInChI=1S/C15H20BCl/c1-2-13-9-10-15(17)14(12-13)8-6-4-3-5-7-11-16/h2,9-10,12H,1,3-8,11H2
InChIKeyGZQKCNRNARILHF-UHFFFAOYSA-N
MW246.59 g/mol
LogP5.06
Rot. Bonds8

About CID 174083782

CID 174083782 (PubChem CID 174083782) has the molecular formula C15H20BCl and a molecular weight of 246.59 g/mol.

Molecular Properties

Compound NameCID 174083782
PubChem CID174083782
Molecular FormulaC15H20BCl
Molecular Weight246.59 g/mol
Exact Mass246.13
IUPAC Name—
SMILES[B]CCCCCCCc1cc(C=C)ccc1Cl
InChIInChI=1S/C15H20BCl/c1-2-13-9-10-15(17)14(12-13)8-6-4-3-5-7-11-16/h2,9-10,12H,1,3-8,11H2
InChIKeyGZQKCNRNARILHF-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 174083782 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 174083782?
The IUPAC name of CID 174083782 (CID 174083782) is not available.
What is the SMILES notation for CID 174083782?
The canonical SMILES for CID 174083782 is [B]CCCCCCCc1cc(C=C)ccc1Cl.
What is the InChIKey of CID 174083782?
The InChIKey is GZQKCNRNARILHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BCl/c1-2-13-9-10-15(17)14(12-13)8-6-4-3-5-7-11-16/h2,9-10,12H,1,3-8,11H2.
What are the key properties of CID 174083782?
CID 174083782 has a molecular weight of 246.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174083782 is sourced from PubChem (CID 174083782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).