CID 89010691

C8H6BN — CID 89010691

IUPAC—
SMILES[B]c1ccc(C)cc1C#N
InChIInChI=1S/C8H6BN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKeyQURCTVPZSCHYQL-UHFFFAOYSA-N
MW126.95 g/mol
LogP0.66
Rot. Bonds

About CID 89010691

CID 89010691 (PubChem CID 89010691) has the molecular formula C8H6BN and a molecular weight of 126.95 g/mol.

Molecular Properties

Compound NameCID 89010691
PubChem CID89010691
Molecular FormulaC8H6BN
Molecular Weight126.95 g/mol
Exact Mass127.06
IUPAC Name—
SMILES[B]c1ccc(C)cc1C#N
InChIInChI=1S/C8H6BN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKeyQURCTVPZSCHYQL-UHFFFAOYSA-N
XLogP0.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.95
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 89010691?
The IUPAC name of CID 89010691 (CID 89010691) is not available.
What is the SMILES notation for CID 89010691?
The canonical SMILES for CID 89010691 is [B]c1ccc(C)cc1C#N.
What is the InChIKey of CID 89010691?
The InChIKey is QURCTVPZSCHYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3.
What are the key properties of CID 89010691?
CID 89010691 has a molecular weight of 126.95 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89010691 is sourced from PubChem (CID 89010691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).