CID 175418722

C7H5BO — CID 175418722

IUPAC—
SMILES[B]C1C=CC=CC1=C=O
InChIInChI=1S/C7H5BO/c8-7-4-2-1-3-6(7)5-9/h1-4,7H
InChIKeyQWKKXXGDJKKLKI-UHFFFAOYSA-N
MW115.93 g/mol
LogP0.83
Rot. Bonds

About CID 175418722

CID 175418722 (PubChem CID 175418722) has the molecular formula C7H5BO and a molecular weight of 115.93 g/mol.

Molecular Properties

Compound NameCID 175418722
PubChem CID175418722
Molecular FormulaC7H5BO
Molecular Weight115.93 g/mol
Exact Mass116.04
IUPAC Name—
SMILES[B]C1C=CC=CC1=C=O
InChIInChI=1S/C7H5BO/c8-7-4-2-1-3-6(7)5-9/h1-4,7H
InChIKeyQWKKXXGDJKKLKI-UHFFFAOYSA-N
XLogP0.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.93
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175418722?
The IUPAC name of CID 175418722 (CID 175418722) is not available.
What is the SMILES notation for CID 175418722?
The canonical SMILES for CID 175418722 is [B]C1C=CC=CC1=C=O.
What is the InChIKey of CID 175418722?
The InChIKey is QWKKXXGDJKKLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BO/c8-7-4-2-1-3-6(7)5-9/h1-4,7H.
What are the key properties of CID 175418722?
CID 175418722 has a molecular weight of 115.93 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175418722 is sourced from PubChem (CID 175418722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).