CID 91051906

C9H13B — CID 91051906

IUPAC—
SMILESCC.[B]Cc1ccccc1
InChIInChI=1S/C7H7B.C2H6/c8-6-7-4-2-1-3-5-7;1-2/h1-5H,6H2;1-2H3
InChIKeyLQOJMCPCHDHZBS-UHFFFAOYSA-N
MW132.01 g/mol
LogP2.38
Rot. Bonds1

About CID 91051906

CID 91051906 (PubChem CID 91051906) has the molecular formula C9H13B and a molecular weight of 132.01 g/mol.

Molecular Properties

Compound NameCID 91051906
PubChem CID91051906
Molecular FormulaC9H13B
Molecular Weight132.01 g/mol
Exact Mass132.11
IUPAC Name—
SMILESCC.[B]Cc1ccccc1
InChIInChI=1S/C7H7B.C2H6/c8-6-7-4-2-1-3-5-7;1-2/h1-5H,6H2;1-2H3
InChIKeyLQOJMCPCHDHZBS-UHFFFAOYSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.01
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 91051906?
The IUPAC name of CID 91051906 (CID 91051906) is not available.
What is the SMILES notation for CID 91051906?
The canonical SMILES for CID 91051906 is CC.[B]Cc1ccccc1.
What is the InChIKey of CID 91051906?
The InChIKey is LQOJMCPCHDHZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7B.C2H6/c8-6-7-4-2-1-3-5-7;1-2/h1-5H,6H2;1-2H3.
What are the key properties of CID 91051906?
CID 91051906 has a molecular weight of 132.01 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91051906 is sourced from PubChem (CID 91051906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).