CID 145474655

C6H8BN — CID 145474655

IUPAC—
SMILES[B]C(/C=C\C)=C/N=C
InChIInChI=1S/C6H8BN/c1-3-4-6(7)5-8-2/h3-5H,2H2,1H3/b4-3-,6-5+
InChIKeyJZAQDMLXANWQAD-DNVGVPOPSA-N
MW104.95 g/mol
LogP1.27
Rot. Bonds2

About CID 145474655

CID 145474655 (PubChem CID 145474655) has the molecular formula C6H8BN and a molecular weight of 104.95 g/mol.

Molecular Properties

Compound NameCID 145474655
PubChem CID145474655
Molecular FormulaC6H8BN
Molecular Weight104.95 g/mol
Exact Mass105.07
IUPAC Name—
SMILES[B]C(/C=C\C)=C/N=C
InChIInChI=1S/C6H8BN/c1-3-4-6(7)5-8-2/h3-5H,2H2,1H3/b4-3-,6-5+
InChIKeyJZAQDMLXANWQAD-DNVGVPOPSA-N
XLogP1.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.95
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145474655?
The IUPAC name of CID 145474655 (CID 145474655) is not available.
What is the SMILES notation for CID 145474655?
The canonical SMILES for CID 145474655 is [B]C(/C=C\C)=C/N=C.
What is the InChIKey of CID 145474655?
The InChIKey is JZAQDMLXANWQAD-DNVGVPOPSA-N. The full InChI is InChI=1S/C6H8BN/c1-3-4-6(7)5-8-2/h3-5H,2H2,1H3/b4-3-,6-5+.
What are the key properties of CID 145474655?
CID 145474655 has a molecular weight of 104.95 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145474655 is sourced from PubChem (CID 145474655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).