CID 91158460

C8H11BN — CID 91158460

IUPAC—
SMILESNc1ccccc1.[B]=CC
InChIInChI=1S/C6H7N.C2H4B/c7-6-4-2-1-3-5-6;1-2-3/h1-5H,7H2;2H,1H3
InChIKeyORNFEULQVMDYNM-UHFFFAOYSA-N
MW131.99 g/mol
LogP1.25
Rot. Bonds

About CID 91158460

CID 91158460 (PubChem CID 91158460) has the molecular formula C8H11BN and a molecular weight of 131.99 g/mol.

Molecular Properties

Compound NameCID 91158460
PubChem CID91158460
Molecular FormulaC8H11BN
Molecular Weight131.99 g/mol
Exact Mass132.10
IUPAC Name—
SMILESNc1ccccc1.[B]=CC
InChIInChI=1S/C6H7N.C2H4B/c7-6-4-2-1-3-5-6;1-2-3/h1-5H,7H2;2H,1H3
InChIKeyORNFEULQVMDYNM-UHFFFAOYSA-N
XLogP1.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.99
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91158460?
The IUPAC name of CID 91158460 (CID 91158460) is not available.
What is the SMILES notation for CID 91158460?
The canonical SMILES for CID 91158460 is Nc1ccccc1.[B]=CC.
What is the InChIKey of CID 91158460?
The InChIKey is ORNFEULQVMDYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C2H4B/c7-6-4-2-1-3-5-6;1-2-3/h1-5H,7H2;2H,1H3.
What are the key properties of CID 91158460?
CID 91158460 has a molecular weight of 131.99 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91158460 is sourced from PubChem (CID 91158460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).