CID 140796120

C8H14BNO3 — CID 140796120

IUPAC—
SMILES[B][C@@H]1O[C@]2(COC)CN[C@@H]1C2OC
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-HWBGAQDOSA-N
MW183.02 g/mol
LogP-1.12
Rot. Bonds3

About CID 140796120

CID 140796120 (PubChem CID 140796120) has the molecular formula C8H14BNO3 and a molecular weight of 183.02 g/mol.

Molecular Properties

Compound NameCID 140796120
PubChem CID140796120
Molecular FormulaC8H14BNO3
Molecular Weight183.02 g/mol
Exact Mass183.11
IUPAC Name—
SMILES[B][C@@H]1O[C@]2(COC)CN[C@@H]1C2OC
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-HWBGAQDOSA-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'}

Analyze CID 140796120 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 140796120?
The IUPAC name of CID 140796120 (CID 140796120) is not available.
What is the SMILES notation for CID 140796120?
The canonical SMILES for CID 140796120 is [B][C@@H]1O[C@]2(COC)CN[C@@H]1C2OC.
What is the InChIKey of CID 140796120?
The InChIKey is RDGRQLDMBLHHAR-HWBGAQDOSA-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 140796120?
CID 140796120 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 140796120 is sourced from PubChem (CID 140796120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).