CID 57211596

C8H5B3O — CID 57211596

IUPAC—
SMILES[B]C([B])([B])C(=O)c1ccccc1
InChIInChI=1S/C8H5B3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
InChIKeyIYHFYTOYYMGZOL-UHFFFAOYSA-N
MW149.56 g/mol
LogP0.45
Rot. Bonds2

About CID 57211596

CID 57211596 (PubChem CID 57211596) has the molecular formula C8H5B3O and a molecular weight of 149.56 g/mol.

Molecular Properties

Compound NameCID 57211596
PubChem CID57211596
Molecular FormulaC8H5B3O
Molecular Weight149.56 g/mol
Exact Mass150.06
IUPAC Name—
SMILES[B]C([B])([B])C(=O)c1ccccc1
InChIInChI=1S/C8H5B3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
InChIKeyIYHFYTOYYMGZOL-UHFFFAOYSA-N
XLogP0.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.56
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-1,3-diphenylpropane-1,3-dione
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ethane;2,2,2-tribromo-1-phenylethanone
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(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
benzoic acid;λ2-plumbane
CID 174927932
Lithium benzoate, 99%
CID 57451198
2-chloro-1,2,2-triphenylethanone
CID 11301235

Frequently Asked Questions

What is the IUPAC name of CID 57211596?
The IUPAC name of CID 57211596 (CID 57211596) is not available.
What is the SMILES notation for CID 57211596?
The canonical SMILES for CID 57211596 is [B]C([B])([B])C(=O)c1ccccc1.
What is the InChIKey of CID 57211596?
The InChIKey is IYHFYTOYYMGZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5B3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H.
What are the key properties of CID 57211596?
CID 57211596 has a molecular weight of 149.56 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57211596 is sourced from PubChem (CID 57211596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).