CID 22254315

C7H9BNO4 — CID 22254315

IUPAC—
SMILESCOC(=O)c1cccnc1.O[B]O
InChIInChI=1S/C7H7NO2.BH2O2/c1-10-7(9)6-3-2-4-8-5-6;2-1-3/h2-5H,1H3;2-3H
InChIKeyYREVZLQVEPOZSR-UHFFFAOYSA-N
MW181.96 g/mol
LogP-0.63
Rot. Bonds1

About CID 22254315

CID 22254315 (PubChem CID 22254315) has the molecular formula C7H9BNO4 and a molecular weight of 181.96 g/mol.

Molecular Properties

Compound NameCID 22254315
PubChem CID22254315
Molecular FormulaC7H9BNO4
Molecular Weight181.96 g/mol
Exact Mass182.06
IUPAC Name—
SMILESCOC(=O)c1cccnc1.O[B]O
InChIInChI=1S/C7H7NO2.BH2O2/c1-10-7(9)6-3-2-4-8-5-6;2-1-3/h2-5H,1H3;2-3H
InChIKeyYREVZLQVEPOZSR-UHFFFAOYSA-N
XLogP-0.63
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.96
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 22254315?
The IUPAC name of CID 22254315 (CID 22254315) is not available.
What is the SMILES notation for CID 22254315?
The canonical SMILES for CID 22254315 is COC(=O)c1cccnc1.O[B]O.
What is the InChIKey of CID 22254315?
The InChIKey is YREVZLQVEPOZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.BH2O2/c1-10-7(9)6-3-2-4-8-5-6;2-1-3/h2-5H,1H3;2-3H.
What are the key properties of CID 22254315?
CID 22254315 has a molecular weight of 181.96 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22254315 is sourced from PubChem (CID 22254315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).