CID 174561684

C9H14BClO3 — CID 174561684

IUPAC—
SMILESO.O.[B]c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C9H10BClO.2H2O/c1-6(2)12-9-4-3-7(10)5-8(9)11;;/h3-6H,1-2H3;2*1H2
InChIKeyYOPDGZKCGFURTM-UHFFFAOYSA-N
MW216.47 g/mol
LogP0.27
Rot. Bonds2

About CID 174561684

CID 174561684 (PubChem CID 174561684) has the molecular formula C9H14BClO3 and a molecular weight of 216.47 g/mol.

Molecular Properties

Compound NameCID 174561684
PubChem CID174561684
Molecular FormulaC9H14BClO3
Molecular Weight216.47 g/mol
Exact Mass216.07
IUPAC Name—
SMILESO.O.[B]c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C9H10BClO.2H2O/c1-6(2)12-9-4-3-7(10)5-8(9)11;;/h3-6H,1-2H3;2*1H2
InChIKeyYOPDGZKCGFURTM-UHFFFAOYSA-N
XLogP0.27
TPSA72.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.47
LogP ≤ 50.27
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 174561684?
The IUPAC name of CID 174561684 (CID 174561684) is not available.
What is the SMILES notation for CID 174561684?
The canonical SMILES for CID 174561684 is O.O.[B]c1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of CID 174561684?
The InChIKey is YOPDGZKCGFURTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClO.2H2O/c1-6(2)12-9-4-3-7(10)5-8(9)11;;/h3-6H,1-2H3;2*1H2.
What are the key properties of CID 174561684?
CID 174561684 has a molecular weight of 216.47 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174561684 is sourced from PubChem (CID 174561684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).