CID 88855620

C6H6BNO — CID 88855620

IUPAC—
SMILES[B]c1ccnc(OC)c1
InChIInChI=1S/C6H6BNO/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3
InChIKeyKQTBGWUPVQGBOH-UHFFFAOYSA-N
MW118.93 g/mol
LogP-0.12
Rot. Bonds1

About CID 88855620

CID 88855620 (PubChem CID 88855620) has the molecular formula C6H6BNO and a molecular weight of 118.93 g/mol.

Molecular Properties

Compound NameCID 88855620
PubChem CID88855620
Molecular FormulaC6H6BNO
Molecular Weight118.93 g/mol
Exact Mass119.05
IUPAC Name—
SMILES[B]c1ccnc(OC)c1
InChIInChI=1S/C6H6BNO/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3
InChIKeyKQTBGWUPVQGBOH-UHFFFAOYSA-N
XLogP-0.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.93
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 88855620?
The IUPAC name of CID 88855620 (CID 88855620) is not available.
What is the SMILES notation for CID 88855620?
The canonical SMILES for CID 88855620 is [B]c1ccnc(OC)c1.
What is the InChIKey of CID 88855620?
The InChIKey is KQTBGWUPVQGBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BNO/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3.
What are the key properties of CID 88855620?
CID 88855620 has a molecular weight of 118.93 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88855620 is sourced from PubChem (CID 88855620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).