CID 87399656

C9H8BNiO — CID 87399656

IUPAC—
SMILESC1=Cc2ccccc2OC1.[B].[Ni]
InChIInChI=1S/C9H8O.B.Ni/c1-2-6-9-8(4-1)5-3-7-10-9;;/h1-6H,7H2;;
InChIKeyNLXKXVGNKIYUQK-UHFFFAOYSA-N
MW201.67 g/mol
LogP1.71
Rot. Bonds

About CID 87399656

CID 87399656 (PubChem CID 87399656) has the molecular formula C9H8BNiO and a molecular weight of 201.67 g/mol.

Molecular Properties

Compound NameCID 87399656
PubChem CID87399656
Molecular FormulaC9H8BNiO
Molecular Weight201.67 g/mol
Exact Mass201.00
IUPAC Name—
SMILESC1=Cc2ccccc2OC1.[B].[Ni]
InChIInChI=1S/C9H8O.B.Ni/c1-2-6-9-8(4-1)5-3-7-10-9;;/h1-6H,7H2;;
InChIKeyNLXKXVGNKIYUQK-UHFFFAOYSA-N
XLogP1.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 51.71
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 87399656?
The IUPAC name of CID 87399656 (CID 87399656) is not available.
What is the SMILES notation for CID 87399656?
The canonical SMILES for CID 87399656 is C1=Cc2ccccc2OC1.[B].[Ni].
What is the InChIKey of CID 87399656?
The InChIKey is NLXKXVGNKIYUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.B.Ni/c1-2-6-9-8(4-1)5-3-7-10-9;;/h1-6H,7H2;;.
What are the key properties of CID 87399656?
CID 87399656 has a molecular weight of 201.67 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87399656 is sourced from PubChem (CID 87399656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).