CID 177154683

C9H12BOP — CID 177154683

IUPAC—
SMILES[B]c1ccc(CP(C)(C)=O)cc1
InChIInChI=1S/C9H12BOP/c1-12(2,11)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3
InChIKeyAFOVAGBJVNVJAX-UHFFFAOYSA-N
MW177.98 g/mol
LogP1.60
Rot. Bonds2

About CID 177154683

CID 177154683 (PubChem CID 177154683) has the molecular formula C9H12BOP and a molecular weight of 177.98 g/mol.

Molecular Properties

Compound NameCID 177154683
PubChem CID177154683
Molecular FormulaC9H12BOP
Molecular Weight177.98 g/mol
Exact Mass178.07
IUPAC Name—
SMILES[B]c1ccc(CP(C)(C)=O)cc1
InChIInChI=1S/C9H12BOP/c1-12(2,11)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3
InChIKeyAFOVAGBJVNVJAX-UHFFFAOYSA-N
XLogP1.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.98
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177154683?
The IUPAC name of CID 177154683 (CID 177154683) is not available.
What is the SMILES notation for CID 177154683?
The canonical SMILES for CID 177154683 is [B]c1ccc(CP(C)(C)=O)cc1.
What is the InChIKey of CID 177154683?
The InChIKey is AFOVAGBJVNVJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BOP/c1-12(2,11)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of CID 177154683?
CID 177154683 has a molecular weight of 177.98 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177154683 is sourced from PubChem (CID 177154683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).