CID 153412354

C4H5BNO — CID 153412354

IUPAC—
SMILESC#CCN[B]C=O
InChIInChI=1S/C4H5BNO/c1-2-3-6-5-4-7/h1,4,6H,3H2
InChIKeyWAACOEOETYRZEW-UHFFFAOYSA-N
MW93.90 g/mol
LogP-0.98
Rot. Bonds3

About CID 153412354

CID 153412354 (PubChem CID 153412354) has the molecular formula C4H5BNO and a molecular weight of 93.90 g/mol.

Molecular Properties

Compound NameCID 153412354
PubChem CID153412354
Molecular FormulaC4H5BNO
Molecular Weight93.90 g/mol
Exact Mass94.05
IUPAC Name—
SMILESC#CCN[B]C=O
InChIInChI=1S/C4H5BNO/c1-2-3-6-5-4-7/h1,4,6H,3H2
InChIKeyWAACOEOETYRZEW-UHFFFAOYSA-N
XLogP-0.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.90
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153412354?
The IUPAC name of CID 153412354 (CID 153412354) is not available.
What is the SMILES notation for CID 153412354?
The canonical SMILES for CID 153412354 is C#CCN[B]C=O.
What is the InChIKey of CID 153412354?
The InChIKey is WAACOEOETYRZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BNO/c1-2-3-6-5-4-7/h1,4,6H,3H2.
What are the key properties of CID 153412354?
CID 153412354 has a molecular weight of 93.90 g/mol, XLogP of -0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153412354 is sourced from PubChem (CID 153412354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).