CID 89062580

C11H12BClO — CID 89062580

IUPAC—
SMILES[B]C[C@H]1CCC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C11H12BClO/c12-7-10-5-6-11(14-10)8-1-3-9(13)4-2-8/h1-4,10-11H,5-7H2/t10-,11?/m1/s1
InChIKeyUSXOJYCVIRNCIE-NFJWQWPMSA-N
MW206.48 g/mol
LogP3.15
Rot. Bonds2

About CID 89062580

CID 89062580 (PubChem CID 89062580) has the molecular formula C11H12BClO and a molecular weight of 206.48 g/mol.

Molecular Properties

Compound NameCID 89062580
PubChem CID89062580
Molecular FormulaC11H12BClO
Molecular Weight206.48 g/mol
Exact Mass206.07
IUPAC Name—
SMILES[B]C[C@H]1CCC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C11H12BClO/c12-7-10-5-6-11(14-10)8-1-3-9(13)4-2-8/h1-4,10-11H,5-7H2/t10-,11?/m1/s1
InChIKeyUSXOJYCVIRNCIE-NFJWQWPMSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89062580?
The IUPAC name of CID 89062580 (CID 89062580) is not available.
What is the SMILES notation for CID 89062580?
The canonical SMILES for CID 89062580 is [B]C[C@H]1CCC(c2ccc(Cl)cc2)O1.
What is the InChIKey of CID 89062580?
The InChIKey is USXOJYCVIRNCIE-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H12BClO/c12-7-10-5-6-11(14-10)8-1-3-9(13)4-2-8/h1-4,10-11H,5-7H2/t10-,11?/m1/s1.
What are the key properties of CID 89062580?
CID 89062580 has a molecular weight of 206.48 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89062580 is sourced from PubChem (CID 89062580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).