CID 58197355

C7H5BNO2 — CID 58197355

IUPAC—
SMILESN#Cc1cccc(O[B]O)c1
InChIInChI=1S/C7H5BNO2/c9-5-6-2-1-3-7(4-6)11-8-10/h1-4,10H
InChIKeyPXWFOBUSGPXLPK-UHFFFAOYSA-N
MW145.93 g/mol
LogP0.46
Rot. Bonds2

About CID 58197355

CID 58197355 (PubChem CID 58197355) has the molecular formula C7H5BNO2 and a molecular weight of 145.93 g/mol.

Molecular Properties

Compound NameCID 58197355
PubChem CID58197355
Molecular FormulaC7H5BNO2
Molecular Weight145.93 g/mol
Exact Mass146.04
IUPAC Name—
SMILESN#Cc1cccc(O[B]O)c1
InChIInChI=1S/C7H5BNO2/c9-5-6-2-1-3-7(4-6)11-8-10/h1-4,10H
InChIKeyPXWFOBUSGPXLPK-UHFFFAOYSA-N
XLogP0.46
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.93
LogP ≤ 50.46
H-Bond Donors ≤ 51
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 58197355?
The IUPAC name of CID 58197355 (CID 58197355) is not available.
What is the SMILES notation for CID 58197355?
The canonical SMILES for CID 58197355 is N#Cc1cccc(O[B]O)c1.
What is the InChIKey of CID 58197355?
The InChIKey is PXWFOBUSGPXLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BNO2/c9-5-6-2-1-3-7(4-6)11-8-10/h1-4,10H.
What are the key properties of CID 58197355?
CID 58197355 has a molecular weight of 145.93 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197355 is sourced from PubChem (CID 58197355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).