CID 21032517

C8H11BN2 — CID 21032517

IUPAC—
SMILES[B]CC(C)(C#N)CC(C)C#N
InChIInChI=1S/C8H11BN2/c1-7(4-10)3-8(2,5-9)6-11/h7H,3,5H2,1-2H3
InChIKeyRLLMAGZQHGHERI-UHFFFAOYSA-N
MW146.00 g/mol
LogP1.65
Rot. Bonds3

About CID 21032517

CID 21032517 (PubChem CID 21032517) has the molecular formula C8H11BN2 and a molecular weight of 146.00 g/mol.

Molecular Properties

Compound NameCID 21032517
PubChem CID21032517
Molecular FormulaC8H11BN2
Molecular Weight146.00 g/mol
Exact Mass146.10
IUPAC Name—
SMILES[B]CC(C)(C#N)CC(C)C#N
InChIInChI=1S/C8H11BN2/c1-7(4-10)3-8(2,5-9)6-11/h7H,3,5H2,1-2H3
InChIKeyRLLMAGZQHGHERI-UHFFFAOYSA-N
XLogP1.65
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.00
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 21032517 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 21032517?
The IUPAC name of CID 21032517 (CID 21032517) is not available.
What is the SMILES notation for CID 21032517?
The canonical SMILES for CID 21032517 is [B]CC(C)(C#N)CC(C)C#N.
What is the InChIKey of CID 21032517?
The InChIKey is RLLMAGZQHGHERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BN2/c1-7(4-10)3-8(2,5-9)6-11/h7H,3,5H2,1-2H3.
What are the key properties of CID 21032517?
CID 21032517 has a molecular weight of 146.00 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21032517 is sourced from PubChem (CID 21032517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).