CID 23529688

C5H8BCl2NO — CID 23529688

IUPAC—
SMILES[B]C(=O)N(CCCl)CCCl
InChIInChI=1S/C5H8BCl2NO/c6-5(10)9(3-1-7)4-2-8/h1-4H2
InChIKeyLVPLELFBCMSHCR-UHFFFAOYSA-N
MW179.84 g/mol
LogP1.05
Rot. Bonds4

About CID 23529688

CID 23529688 (PubChem CID 23529688) has the molecular formula C5H8BCl2NO and a molecular weight of 179.84 g/mol.

Molecular Properties

Compound NameCID 23529688
PubChem CID23529688
Molecular FormulaC5H8BCl2NO
Molecular Weight179.84 g/mol
Exact Mass179.01
IUPAC Name—
SMILES[B]C(=O)N(CCCl)CCCl
InChIInChI=1S/C5H8BCl2NO/c6-5(10)9(3-1-7)4-2-8/h1-4H2
InChIKeyLVPLELFBCMSHCR-UHFFFAOYSA-N
XLogP1.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.84
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 23529688 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 23529688?
The IUPAC name of CID 23529688 (CID 23529688) is not available.
What is the SMILES notation for CID 23529688?
The canonical SMILES for CID 23529688 is [B]C(=O)N(CCCl)CCCl.
What is the InChIKey of CID 23529688?
The InChIKey is LVPLELFBCMSHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BCl2NO/c6-5(10)9(3-1-7)4-2-8/h1-4H2.
What are the key properties of CID 23529688?
CID 23529688 has a molecular weight of 179.84 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23529688 is sourced from PubChem (CID 23529688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).