CID 157228504

C8H8BO2 — CID 157228504

IUPAC—
SMILESCOC(=O)c1ccccc1.[B]
InChIInChI=1S/C8H8O2.B/c1-10-8(9)7-5-3-2-4-6-7;/h2-6H,1H3;
InChIKeyATVHPDYPRVNYFV-UHFFFAOYSA-N
MW146.96 g/mol
LogP1.09
Rot. Bonds1

About CID 157228504

CID 157228504 (PubChem CID 157228504) has the molecular formula C8H8BO2 and a molecular weight of 146.96 g/mol.

Molecular Properties

Compound NameCID 157228504
PubChem CID157228504
Molecular FormulaC8H8BO2
Molecular Weight146.96 g/mol
Exact Mass147.06
IUPAC Name—
SMILESCOC(=O)c1ccccc1.[B]
InChIInChI=1S/C8H8O2.B/c1-10-8(9)7-5-3-2-4-6-7;/h2-6H,1H3;
InChIKeyATVHPDYPRVNYFV-UHFFFAOYSA-N
XLogP1.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.96
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 142226695
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methyl benzoate;sulfuryl dichloride;toluene
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Frequently Asked Questions

What is the IUPAC name of CID 157228504?
The IUPAC name of CID 157228504 (CID 157228504) is not available.
What is the SMILES notation for CID 157228504?
The canonical SMILES for CID 157228504 is COC(=O)c1ccccc1.[B].
What is the InChIKey of CID 157228504?
The InChIKey is ATVHPDYPRVNYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.B/c1-10-8(9)7-5-3-2-4-6-7;/h2-6H,1H3;.
What are the key properties of CID 157228504?
CID 157228504 has a molecular weight of 146.96 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157228504 is sourced from PubChem (CID 157228504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).