CID 174747854

C8H12BO — CID 174747854

IUPAC—
SMILESCc1ccccc1C.O.[B]
InChIInChI=1S/C8H10.B.H2O/c1-7-5-3-4-6-8(7)2;;/h3-6H,1-2H3;;1H2
InChIKeyKJERZBNDELPPQI-UHFFFAOYSA-N
MW134.99 g/mol
LogP1.10
Rot. Bonds

About CID 174747854

CID 174747854 (PubChem CID 174747854) has the molecular formula C8H12BO and a molecular weight of 134.99 g/mol.

Molecular Properties

Compound NameCID 174747854
PubChem CID174747854
Molecular FormulaC8H12BO
Molecular Weight134.99 g/mol
Exact Mass135.10
IUPAC Name—
SMILESCc1ccccc1C.O.[B]
InChIInChI=1S/C8H10.B.H2O/c1-7-5-3-4-6-8(7)2;;/h3-6H,1-2H3;;1H2
InChIKeyKJERZBNDELPPQI-UHFFFAOYSA-N
XLogP1.10
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.99
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 174747854?
The IUPAC name of CID 174747854 (CID 174747854) is not available.
What is the SMILES notation for CID 174747854?
The canonical SMILES for CID 174747854 is Cc1ccccc1C.O.[B].
What is the InChIKey of CID 174747854?
The InChIKey is KJERZBNDELPPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.B.H2O/c1-7-5-3-4-6-8(7)2;;/h3-6H,1-2H3;;1H2.
What are the key properties of CID 174747854?
CID 174747854 has a molecular weight of 134.99 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174747854 is sourced from PubChem (CID 174747854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).