CID 59456600

C7H8BO2 — CID 59456600

IUPAC—
SMILESCc1ccc(O[B]O)cc1
InChIInChI=1S/C7H8BO2/c1-6-2-4-7(5-3-6)10-8-9/h2-5,9H,1H3
InChIKeyINGSUMFNGXFYSM-UHFFFAOYSA-N
MW134.95 g/mol
LogP0.90
Rot. Bonds2

About CID 59456600

CID 59456600 (PubChem CID 59456600) has the molecular formula C7H8BO2 and a molecular weight of 134.95 g/mol.

Molecular Properties

Compound NameCID 59456600
PubChem CID59456600
Molecular FormulaC7H8BO2
Molecular Weight134.95 g/mol
Exact Mass135.06
IUPAC Name—
SMILESCc1ccc(O[B]O)cc1
InChIInChI=1S/C7H8BO2/c1-6-2-4-7(5-3-6)10-8-9/h2-5,9H,1H3
InChIKeyINGSUMFNGXFYSM-UHFFFAOYSA-N
XLogP0.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.95
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 59456600?
The IUPAC name of CID 59456600 (CID 59456600) is not available.
What is the SMILES notation for CID 59456600?
The canonical SMILES for CID 59456600 is Cc1ccc(O[B]O)cc1.
What is the InChIKey of CID 59456600?
The InChIKey is INGSUMFNGXFYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BO2/c1-6-2-4-7(5-3-6)10-8-9/h2-5,9H,1H3.
What are the key properties of CID 59456600?
CID 59456600 has a molecular weight of 134.95 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59456600 is sourced from PubChem (CID 59456600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).