CID 89276042

C8H12BClO — CID 89276042

IUPAC—
SMILES[B]C(C(=O)Cl)C1CCCCC1
InChIInChI=1S/C8H12BClO/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5H2
InChIKeyLJQBYDXIHJEEJT-UHFFFAOYSA-N
MW170.45 g/mol
LogP2.29
Rot. Bonds2

About CID 89276042

CID 89276042 (PubChem CID 89276042) has the molecular formula C8H12BClO and a molecular weight of 170.45 g/mol.

Molecular Properties

Compound NameCID 89276042
PubChem CID89276042
Molecular FormulaC8H12BClO
Molecular Weight170.45 g/mol
Exact Mass170.07
IUPAC Name—
SMILES[B]C(C(=O)Cl)C1CCCCC1
InChIInChI=1S/C8H12BClO/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5H2
InChIKeyLJQBYDXIHJEEJT-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89276042?
The IUPAC name of CID 89276042 (CID 89276042) is not available.
What is the SMILES notation for CID 89276042?
The canonical SMILES for CID 89276042 is [B]C(C(=O)Cl)C1CCCCC1.
What is the InChIKey of CID 89276042?
The InChIKey is LJQBYDXIHJEEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BClO/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5H2.
What are the key properties of CID 89276042?
CID 89276042 has a molecular weight of 170.45 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89276042 is sourced from PubChem (CID 89276042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).