CID 175422466

C6H9BNO3 — CID 175422466

IUPAC—
SMILESNc1ccccc1O.O[B]O
InChIInChI=1S/C6H7NO.BH2O2/c7-5-3-1-2-4-6(5)8;2-1-3/h1-4,8H,7H2;2-3H
InChIKeyNIIQZGWYCXTHCH-UHFFFAOYSA-N
MW153.95 g/mol
LogP-0.52
Rot. Bonds

About CID 175422466

CID 175422466 (PubChem CID 175422466) has the molecular formula C6H9BNO3 and a molecular weight of 153.95 g/mol.

Molecular Properties

Compound NameCID 175422466
PubChem CID175422466
Molecular FormulaC6H9BNO3
Molecular Weight153.95 g/mol
Exact Mass154.07
IUPAC Name—
SMILESNc1ccccc1O.O[B]O
InChIInChI=1S/C6H7NO.BH2O2/c7-5-3-1-2-4-6(5)8;2-1-3/h1-4,8H,7H2;2-3H
InChIKeyNIIQZGWYCXTHCH-UHFFFAOYSA-N
XLogP-0.52
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.95
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 175422466?
The IUPAC name of CID 175422466 (CID 175422466) is not available.
What is the SMILES notation for CID 175422466?
The canonical SMILES for CID 175422466 is Nc1ccccc1O.O[B]O.
What is the InChIKey of CID 175422466?
The InChIKey is NIIQZGWYCXTHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO.BH2O2/c7-5-3-1-2-4-6(5)8;2-1-3/h1-4,8H,7H2;2-3H.
What are the key properties of CID 175422466?
CID 175422466 has a molecular weight of 153.95 g/mol, XLogP of -0.52, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175422466 is sourced from PubChem (CID 175422466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).