CID 163889126

C5H6BNO — CID 163889126

IUPAC—
SMILES[B]C1=NCC(O)C=C1
InChIInChI=1S/C5H6BNO/c6-5-2-1-4(8)3-7-5/h1-2,4,8H,3H2
InChIKeyYPGAYNCBAKZGJE-UHFFFAOYSA-N
MW106.92 g/mol
LogP-0.52
Rot. Bonds

About CID 163889126

CID 163889126 (PubChem CID 163889126) has the molecular formula C5H6BNO and a molecular weight of 106.92 g/mol.

Molecular Properties

Compound NameCID 163889126
PubChem CID163889126
Molecular FormulaC5H6BNO
Molecular Weight106.92 g/mol
Exact Mass107.05
IUPAC Name—
SMILES[B]C1=NCC(O)C=C1
InChIInChI=1S/C5H6BNO/c6-5-2-1-4(8)3-7-5/h1-2,4,8H,3H2
InChIKeyYPGAYNCBAKZGJE-UHFFFAOYSA-N
XLogP-0.52
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.92
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 163889126?
The IUPAC name of CID 163889126 (CID 163889126) is not available.
What is the SMILES notation for CID 163889126?
The canonical SMILES for CID 163889126 is [B]C1=NCC(O)C=C1.
What is the InChIKey of CID 163889126?
The InChIKey is YPGAYNCBAKZGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BNO/c6-5-2-1-4(8)3-7-5/h1-2,4,8H,3H2.
What are the key properties of CID 163889126?
CID 163889126 has a molecular weight of 106.92 g/mol, XLogP of -0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163889126 is sourced from PubChem (CID 163889126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).