CID 140931564

C8H14BNO3 — CID 140931564

IUPAC—
SMILES[B][C@@H]1O[C@@]2(COC)CNC1[C@H]2OC
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-UIYHXYAWSA-N
MW183.02 g/mol
LogP-1.12
Rot. Bonds3

About CID 140931564

CID 140931564 (PubChem CID 140931564) has the molecular formula C8H14BNO3 and a molecular weight of 183.02 g/mol.

Molecular Properties

Compound NameCID 140931564
PubChem CID140931564
Molecular FormulaC8H14BNO3
Molecular Weight183.02 g/mol
Exact Mass183.11
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(COC)CNC1[C@H]2OC
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-UIYHXYAWSA-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 140931564?
The IUPAC name of CID 140931564 (CID 140931564) is not available.
What is the SMILES notation for CID 140931564?
The canonical SMILES for CID 140931564 is [B][C@@H]1O[C@@]2(COC)CNC1[C@H]2OC.
What is the InChIKey of CID 140931564?
The InChIKey is RDGRQLDMBLHHAR-UIYHXYAWSA-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 140931564?
CID 140931564 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 140931564 is sourced from PubChem (CID 140931564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).