CID 89153959

C6H8BN — CID 89153959

IUPAC—
SMILES[B]C1C=CC(N)=CC1
InChIInChI=1S/C6H8BN/c7-5-1-3-6(8)4-2-5/h1,3-5H,2,8H2
InChIKeySQALSYNCVPGVPQ-UHFFFAOYSA-N
MW104.95 g/mol
LogP0.75
Rot. Bonds

About CID 89153959

CID 89153959 (PubChem CID 89153959) has the molecular formula C6H8BN and a molecular weight of 104.95 g/mol.

Molecular Properties

Compound NameCID 89153959
PubChem CID89153959
Molecular FormulaC6H8BN
Molecular Weight104.95 g/mol
Exact Mass105.07
IUPAC Name—
SMILES[B]C1C=CC(N)=CC1
InChIInChI=1S/C6H8BN/c7-5-1-3-6(8)4-2-5/h1,3-5H,2,8H2
InChIKeySQALSYNCVPGVPQ-UHFFFAOYSA-N
XLogP0.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.95
LogP ≤ 50.75
H-Bond Donors ≤ 51
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 89153959?
The IUPAC name of CID 89153959 (CID 89153959) is not available.
What is the SMILES notation for CID 89153959?
The canonical SMILES for CID 89153959 is [B]C1C=CC(N)=CC1.
What is the InChIKey of CID 89153959?
The InChIKey is SQALSYNCVPGVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BN/c7-5-1-3-6(8)4-2-5/h1,3-5H,2,8H2.
What are the key properties of CID 89153959?
CID 89153959 has a molecular weight of 104.95 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89153959 is sourced from PubChem (CID 89153959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).