CID 89256748

C6H10BNO4 — CID 89256748

IUPAC—
SMILES[B]CC(=O)ON1C(O)CCC1O
InChIInChI=1S/C6H10BNO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h4-5,9-10H,1-3H2
InChIKeyZTGPDWNFDRQMBW-UHFFFAOYSA-N
MW170.96 g/mol
LogP-1.24
Rot. Bonds2

About CID 89256748

CID 89256748 (PubChem CID 89256748) has the molecular formula C6H10BNO4 and a molecular weight of 170.96 g/mol.

Molecular Properties

Compound NameCID 89256748
PubChem CID89256748
Molecular FormulaC6H10BNO4
Molecular Weight170.96 g/mol
Exact Mass171.07
IUPAC Name—
SMILES[B]CC(=O)ON1C(O)CCC1O
InChIInChI=1S/C6H10BNO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h4-5,9-10H,1-3H2
InChIKeyZTGPDWNFDRQMBW-UHFFFAOYSA-N
XLogP-1.24
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.96
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 89256748?
The IUPAC name of CID 89256748 (CID 89256748) is not available.
What is the SMILES notation for CID 89256748?
The canonical SMILES for CID 89256748 is [B]CC(=O)ON1C(O)CCC1O.
What is the InChIKey of CID 89256748?
The InChIKey is ZTGPDWNFDRQMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BNO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h4-5,9-10H,1-3H2.
What are the key properties of CID 89256748?
CID 89256748 has a molecular weight of 170.96 g/mol, XLogP of -1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89256748 is sourced from PubChem (CID 89256748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).