CID 66812751

C8H11BNO3 — CID 66812751

IUPAC—
SMILESCNC(=O)c1ccccc1.O[B]O
InChIInChI=1S/C8H9NO.BH2O2/c1-9-8(10)7-5-3-2-4-6-7;2-1-3/h2-6H,1H3,(H,9,10);2-3H
InChIKeyJYKRJFCNAUMBIX-UHFFFAOYSA-N
MW179.99 g/mol
LogP-0.45
Rot. Bonds1

About CID 66812751

CID 66812751 (PubChem CID 66812751) has the molecular formula C8H11BNO3 and a molecular weight of 179.99 g/mol.

Molecular Properties

Compound NameCID 66812751
PubChem CID66812751
Molecular FormulaC8H11BNO3
Molecular Weight179.99 g/mol
Exact Mass180.08
IUPAC Name—
SMILESCNC(=O)c1ccccc1.O[B]O
InChIInChI=1S/C8H9NO.BH2O2/c1-9-8(10)7-5-3-2-4-6-7;2-1-3/h2-6H,1H3,(H,9,10);2-3H
InChIKeyJYKRJFCNAUMBIX-UHFFFAOYSA-N
XLogP-0.45
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.99
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 66812751?
The IUPAC name of CID 66812751 (CID 66812751) is not available.
What is the SMILES notation for CID 66812751?
The canonical SMILES for CID 66812751 is CNC(=O)c1ccccc1.O[B]O.
What is the InChIKey of CID 66812751?
The InChIKey is JYKRJFCNAUMBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.BH2O2/c1-9-8(10)7-5-3-2-4-6-7;2-1-3/h2-6H,1H3,(H,9,10);2-3H.
What are the key properties of CID 66812751?
CID 66812751 has a molecular weight of 179.99 g/mol, XLogP of -0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66812751 is sourced from PubChem (CID 66812751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).