CID 89059815

C10H9BN2 — CID 89059815

IUPAC—
SMILES[B]N1CCc2ccc(C#N)cc2C1
InChIInChI=1S/C10H9BN2/c11-13-4-3-9-2-1-8(6-12)5-10(9)7-13/h1-2,5H,3-4,7H2
InChIKeyZPGLRVDIEUALEL-UHFFFAOYSA-N
MW168.01 g/mol
LogP1.00
Rot. Bonds

About CID 89059815

CID 89059815 (PubChem CID 89059815) has the molecular formula C10H9BN2 and a molecular weight of 168.01 g/mol.

Molecular Properties

Compound NameCID 89059815
PubChem CID89059815
Molecular FormulaC10H9BN2
Molecular Weight168.01 g/mol
Exact Mass168.09
IUPAC Name—
SMILES[B]N1CCc2ccc(C#N)cc2C1
InChIInChI=1S/C10H9BN2/c11-13-4-3-9-2-1-8(6-12)5-10(9)7-13/h1-2,5H,3-4,7H2
InChIKeyZPGLRVDIEUALEL-UHFFFAOYSA-N
XLogP1.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.01
LogP ≤ 51.00
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 89059815?
The IUPAC name of CID 89059815 (CID 89059815) is not available.
What is the SMILES notation for CID 89059815?
The canonical SMILES for CID 89059815 is [B]N1CCc2ccc(C#N)cc2C1.
What is the InChIKey of CID 89059815?
The InChIKey is ZPGLRVDIEUALEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BN2/c11-13-4-3-9-2-1-8(6-12)5-10(9)7-13/h1-2,5H,3-4,7H2.
What are the key properties of CID 89059815?
CID 89059815 has a molecular weight of 168.01 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89059815 is sourced from PubChem (CID 89059815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).