CID 87090637

C14H12BO4 — CID 87090637

IUPAC—
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.[B]
InChIInChI=1S/2C7H6O2.B/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);
InChIKeyRJKNWYMMKONKCI-UHFFFAOYSA-N
MW255.06 g/mol
LogP2.39
Rot. Bonds2

About CID 87090637

CID 87090637 (PubChem CID 87090637) has the molecular formula C14H12BO4 and a molecular weight of 255.06 g/mol.

Molecular Properties

Compound NameCID 87090637
PubChem CID87090637
Molecular FormulaC14H12BO4
Molecular Weight255.06 g/mol
Exact Mass255.08
IUPAC Name—
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.[B]
InChIInChI=1S/2C7H6O2.B/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);
InChIKeyRJKNWYMMKONKCI-UHFFFAOYSA-N
XLogP2.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.06
LogP ≤ 52.39
H-Bond Donors ≤ 52
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 87090637?
The IUPAC name of CID 87090637 (CID 87090637) is not available.
What is the SMILES notation for CID 87090637?
The canonical SMILES for CID 87090637 is O=C(O)c1ccccc1.O=C(O)c1ccccc1.[B].
What is the InChIKey of CID 87090637?
The InChIKey is RJKNWYMMKONKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.B/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);.
What are the key properties of CID 87090637?
CID 87090637 has a molecular weight of 255.06 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87090637 is sourced from PubChem (CID 87090637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).