CID 89457594

C7H9BNO2 — CID 89457594

IUPAC—
SMILESNCc1ccc(O[B]O)cc1
InChIInChI=1S/C7H9BNO2/c9-5-6-1-3-7(4-2-6)11-8-10/h1-4,10H,5,9H2
InChIKeyKXJMNOSTJONRPR-UHFFFAOYSA-N
MW149.97 g/mol
LogP0.05
Rot. Bonds3

About CID 89457594

CID 89457594 (PubChem CID 89457594) has the molecular formula C7H9BNO2 and a molecular weight of 149.97 g/mol.

Molecular Properties

Compound NameCID 89457594
PubChem CID89457594
Molecular FormulaC7H9BNO2
Molecular Weight149.97 g/mol
Exact Mass150.07
IUPAC Name—
SMILESNCc1ccc(O[B]O)cc1
InChIInChI=1S/C7H9BNO2/c9-5-6-1-3-7(4-2-6)11-8-10/h1-4,10H,5,9H2
InChIKeyKXJMNOSTJONRPR-UHFFFAOYSA-N
XLogP0.05
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.97
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 89457594?
The IUPAC name of CID 89457594 (CID 89457594) is not available.
What is the SMILES notation for CID 89457594?
The canonical SMILES for CID 89457594 is NCc1ccc(O[B]O)cc1.
What is the InChIKey of CID 89457594?
The InChIKey is KXJMNOSTJONRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BNO2/c9-5-6-1-3-7(4-2-6)11-8-10/h1-4,10H,5,9H2.
What are the key properties of CID 89457594?
CID 89457594 has a molecular weight of 149.97 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89457594 is sourced from PubChem (CID 89457594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).