CID 59487126

C12H12BN — CID 59487126

IUPAC—
SMILES[B]C1CCC(C#N)(c2ccccc2)C1
InChIInChI=1S/C12H12BN/c13-11-6-7-12(8-11,9-14)10-4-2-1-3-5-10/h1-5,11H,6-8H2
InChIKeyDEFQFGCJMMDQSJ-UHFFFAOYSA-N
MW181.05 g/mol
LogP2.59
Rot. Bonds1

About CID 59487126

CID 59487126 (PubChem CID 59487126) has the molecular formula C12H12BN and a molecular weight of 181.05 g/mol.

Molecular Properties

Compound NameCID 59487126
PubChem CID59487126
Molecular FormulaC12H12BN
Molecular Weight181.05 g/mol
Exact Mass181.11
IUPAC Name—
SMILES[B]C1CCC(C#N)(c2ccccc2)C1
InChIInChI=1S/C12H12BN/c13-11-6-7-12(8-11,9-14)10-4-2-1-3-5-10/h1-5,11H,6-8H2
InChIKeyDEFQFGCJMMDQSJ-UHFFFAOYSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.05
LogP ≤ 52.59
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 59487126?
The IUPAC name of CID 59487126 (CID 59487126) is not available.
What is the SMILES notation for CID 59487126?
The canonical SMILES for CID 59487126 is [B]C1CCC(C#N)(c2ccccc2)C1.
What is the InChIKey of CID 59487126?
The InChIKey is DEFQFGCJMMDQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN/c13-11-6-7-12(8-11,9-14)10-4-2-1-3-5-10/h1-5,11H,6-8H2.
What are the key properties of CID 59487126?
CID 59487126 has a molecular weight of 181.05 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59487126 is sourced from PubChem (CID 59487126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).