CID 154011428

C8H14BNO3 — CID 154011428

IUPAC—
SMILES[B][C@@H]1O[C@@]2(COC)CNC1C2OC
InChIInChI=1S/C8H14BNO3/c1-11-4-8-3-10-5(6(8)12-2)7(9)13-8/h5-7,10H,3-4H2,1-2H3/t5?,6?,7-,8-/m1/s1
InChIKeyRDGRQLDMBLHHAR-DWYQZRHDSA-N
MW183.02 g/mol
LogP-1.12
Rot. Bonds3

About CID 154011428

CID 154011428 (PubChem CID 154011428) has the molecular formula C8H14BNO3 and a molecular weight of 183.02 g/mol.

Molecular Properties

Compound NameCID 154011428
PubChem CID154011428
Molecular FormulaC8H14BNO3
Molecular Weight183.02 g/mol
Exact Mass183.11
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(COC)CNC1C2OC
InChIInChI=1S/C8H14BNO3/c1-11-4-8-3-10-5(6(8)12-2)7(9)13-8/h5-7,10H,3-4H2,1-2H3/t5?,6?,7-,8-/m1/s1
InChIKeyRDGRQLDMBLHHAR-DWYQZRHDSA-N
XLogP-1.12
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.02
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 154011428?
The IUPAC name of CID 154011428 (CID 154011428) is not available.
What is the SMILES notation for CID 154011428?
The canonical SMILES for CID 154011428 is [B][C@@H]1O[C@@]2(COC)CNC1C2OC.
What is the InChIKey of CID 154011428?
The InChIKey is RDGRQLDMBLHHAR-DWYQZRHDSA-N. The full InChI is InChI=1S/C8H14BNO3/c1-11-4-8-3-10-5(6(8)12-2)7(9)13-8/h5-7,10H,3-4H2,1-2H3/t5?,6?,7-,8-/m1/s1.
What are the key properties of CID 154011428?
CID 154011428 has a molecular weight of 183.02 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154011428 is sourced from PubChem (CID 154011428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).