CID 20813056

C8H6BN — CID 20813056

IUPAC—
SMILES[B]C1=Nc2ccccc2C1
InChIInChI=1S/C8H6BN/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
InChIKeyBKQFTEKSPGJWFM-UHFFFAOYSA-N
MW126.95 g/mol
LogP1.44
Rot. Bonds

About CID 20813056

CID 20813056 (PubChem CID 20813056) has the molecular formula C8H6BN and a molecular weight of 126.95 g/mol.

Molecular Properties

Compound NameCID 20813056
PubChem CID20813056
Molecular FormulaC8H6BN
Molecular Weight126.95 g/mol
Exact Mass127.06
IUPAC Name—
SMILES[B]C1=Nc2ccccc2C1
InChIInChI=1S/C8H6BN/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
InChIKeyBKQFTEKSPGJWFM-UHFFFAOYSA-N
XLogP1.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.95
LogP ≤ 51.44
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 20813056?
The IUPAC name of CID 20813056 (CID 20813056) is not available.
What is the SMILES notation for CID 20813056?
The canonical SMILES for CID 20813056 is [B]C1=Nc2ccccc2C1.
What is the InChIKey of CID 20813056?
The InChIKey is BKQFTEKSPGJWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BN/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2.
What are the key properties of CID 20813056?
CID 20813056 has a molecular weight of 126.95 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20813056 is sourced from PubChem (CID 20813056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).