CID 88586830

C7H5BO3 — CID 88586830

IUPAC—
SMILES[B]c1cc(O)c(O)cc1C=O
InChIInChI=1S/C7H5BO3/c8-5-2-7(11)6(10)1-4(5)3-9/h1-3,10-11H
InChIKeyRJEVSVFUSOVVTG-UHFFFAOYSA-N
MW147.93 g/mol
LogP-0.30
Rot. Bonds1

About CID 88586830

CID 88586830 (PubChem CID 88586830) has the molecular formula C7H5BO3 and a molecular weight of 147.93 g/mol.

Molecular Properties

Compound NameCID 88586830
PubChem CID88586830
Molecular FormulaC7H5BO3
Molecular Weight147.93 g/mol
Exact Mass148.03
IUPAC Name—
SMILES[B]c1cc(O)c(O)cc1C=O
InChIInChI=1S/C7H5BO3/c8-5-2-7(11)6(10)1-4(5)3-9/h1-3,10-11H
InChIKeyRJEVSVFUSOVVTG-UHFFFAOYSA-N
XLogP-0.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.93
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88586830?
The IUPAC name of CID 88586830 (CID 88586830) is not available.
What is the SMILES notation for CID 88586830?
The canonical SMILES for CID 88586830 is [B]c1cc(O)c(O)cc1C=O.
What is the InChIKey of CID 88586830?
The InChIKey is RJEVSVFUSOVVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BO3/c8-5-2-7(11)6(10)1-4(5)3-9/h1-3,10-11H.
What are the key properties of CID 88586830?
CID 88586830 has a molecular weight of 147.93 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88586830 is sourced from PubChem (CID 88586830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).