CID 89185794

C5H6BNO — CID 89185794

IUPAC—
SMILES[B]/C(C=O)=C(\N)C=C
InChIInChI=1S/C5H6BNO/c1-2-5(7)4(6)3-8/h2-3H,1,7H2/b5-4-
InChIKeyNYCWDFVYUITYTO-PLNGDYQASA-N
MW106.92 g/mol
LogP-0.29
Rot. Bonds2

About CID 89185794

CID 89185794 (PubChem CID 89185794) has the molecular formula C5H6BNO and a molecular weight of 106.92 g/mol.

Molecular Properties

Compound NameCID 89185794
PubChem CID89185794
Molecular FormulaC5H6BNO
Molecular Weight106.92 g/mol
Exact Mass107.05
IUPAC Name—
SMILES[B]/C(C=O)=C(\N)C=C
InChIInChI=1S/C5H6BNO/c1-2-5(7)4(6)3-8/h2-3H,1,7H2/b5-4-
InChIKeyNYCWDFVYUITYTO-PLNGDYQASA-N
XLogP-0.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.92
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89185794?
The IUPAC name of CID 89185794 (CID 89185794) is not available.
What is the SMILES notation for CID 89185794?
The canonical SMILES for CID 89185794 is [B]/C(C=O)=C(\N)C=C.
What is the InChIKey of CID 89185794?
The InChIKey is NYCWDFVYUITYTO-PLNGDYQASA-N. The full InChI is InChI=1S/C5H6BNO/c1-2-5(7)4(6)3-8/h2-3H,1,7H2/b5-4-.
What are the key properties of CID 89185794?
CID 89185794 has a molecular weight of 106.92 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89185794 is sourced from PubChem (CID 89185794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).