CID 176761446

C7H5BNO2 — CID 176761446

IUPAC—
SMILES[C-]#[N+]c1cccc(O[B]O)c1
InChIInChI=1S/C7H5BNO2/c1-9-6-3-2-4-7(5-6)11-8-10/h2-5,10H
InChIKeyWFFHDZSSIXSULI-UHFFFAOYSA-N
MW145.93 g/mol
LogP1.14
Rot. Bonds2

About CID 176761446

CID 176761446 (PubChem CID 176761446) has the molecular formula C7H5BNO2 and a molecular weight of 145.93 g/mol.

Molecular Properties

Compound NameCID 176761446
PubChem CID176761446
Molecular FormulaC7H5BNO2
Molecular Weight145.93 g/mol
Exact Mass146.04
IUPAC Name—
SMILES[C-]#[N+]c1cccc(O[B]O)c1
InChIInChI=1S/C7H5BNO2/c1-9-6-3-2-4-7(5-6)11-8-10/h2-5,10H
InChIKeyWFFHDZSSIXSULI-UHFFFAOYSA-N
XLogP1.14
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.93
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176761446?
The IUPAC name of CID 176761446 (CID 176761446) is not available.
What is the SMILES notation for CID 176761446?
The canonical SMILES for CID 176761446 is [C-]#[N+]c1cccc(O[B]O)c1.
What is the InChIKey of CID 176761446?
The InChIKey is WFFHDZSSIXSULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BNO2/c1-9-6-3-2-4-7(5-6)11-8-10/h2-5,10H.
What are the key properties of CID 176761446?
CID 176761446 has a molecular weight of 145.93 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176761446 is sourced from PubChem (CID 176761446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).