CID 88593477

C8H7BO4 — CID 88593477

IUPAC—
SMILESO=C(O)C(=O)O.[B]c1ccccc1
InChIInChI=1S/C6H5B.C2H2O4/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5H;(H,3,4)(H,5,6)
InChIKeyDSAGCPPKXVESAC-UHFFFAOYSA-N
MW177.95 g/mol
LogP-0.36
Rot. Bonds

About CID 88593477

CID 88593477 (PubChem CID 88593477) has the molecular formula C8H7BO4 and a molecular weight of 177.95 g/mol.

Molecular Properties

Compound NameCID 88593477
PubChem CID88593477
Molecular FormulaC8H7BO4
Molecular Weight177.95 g/mol
Exact Mass178.04
IUPAC Name—
SMILESO=C(O)C(=O)O.[B]c1ccccc1
InChIInChI=1S/C6H5B.C2H2O4/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5H;(H,3,4)(H,5,6)
InChIKeyDSAGCPPKXVESAC-UHFFFAOYSA-N
XLogP-0.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.95
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88593477?
The IUPAC name of CID 88593477 (CID 88593477) is not available.
What is the SMILES notation for CID 88593477?
The canonical SMILES for CID 88593477 is O=C(O)C(=O)O.[B]c1ccccc1.
What is the InChIKey of CID 88593477?
The InChIKey is DSAGCPPKXVESAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5B.C2H2O4/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5H;(H,3,4)(H,5,6).
What are the key properties of CID 88593477?
CID 88593477 has a molecular weight of 177.95 g/mol, XLogP of -0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88593477 is sourced from PubChem (CID 88593477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).