CID 59310774

C3H6BNO2 — CID 59310774

IUPAC—
SMILES[B]CNC(=O)OC
InChIInChI=1S/C3H6BNO2/c1-7-3(6)5-2-4/h2H2,1H3,(H,5,6)
InChIKeyZQSVNCJZOVAGSH-UHFFFAOYSA-N
MW98.90 g/mol
LogP-0.53
Rot. Bonds1

About CID 59310774

CID 59310774 (PubChem CID 59310774) has the molecular formula C3H6BNO2 and a molecular weight of 98.90 g/mol.

Molecular Properties

Compound NameCID 59310774
PubChem CID59310774
Molecular FormulaC3H6BNO2
Molecular Weight98.90 g/mol
Exact Mass99.05
IUPAC Name—
SMILES[B]CNC(=O)OC
InChIInChI=1S/C3H6BNO2/c1-7-3(6)5-2-4/h2H2,1H3,(H,5,6)
InChIKeyZQSVNCJZOVAGSH-UHFFFAOYSA-N
XLogP-0.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.90
LogP ≤ 5-0.53
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 59310774?
The IUPAC name of CID 59310774 (CID 59310774) is not available.
What is the SMILES notation for CID 59310774?
The canonical SMILES for CID 59310774 is [B]CNC(=O)OC.
What is the InChIKey of CID 59310774?
The InChIKey is ZQSVNCJZOVAGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BNO2/c1-7-3(6)5-2-4/h2H2,1H3,(H,5,6).
What are the key properties of CID 59310774?
CID 59310774 has a molecular weight of 98.90 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59310774 is sourced from PubChem (CID 59310774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).