CID 91237976

C13H19BNO — CID 91237976

IUPAC—
SMILESC[B]c1ccc(C)c2c1CCC(N)(CO)C2
InChIInChI=1S/C13H19BNO/c1-9-3-4-12(14-2)10-5-6-13(15,8-16)7-11(9)10/h3-4,16H,5-8,15H2,1-2H3
InChIKeyWWMWBWGBARCFLG-UHFFFAOYSA-N
MW216.11 g/mol
LogP0.55
Rot. Bonds2

About CID 91237976

CID 91237976 (PubChem CID 91237976) has the molecular formula C13H19BNO and a molecular weight of 216.11 g/mol.

Molecular Properties

Compound NameCID 91237976
PubChem CID91237976
Molecular FormulaC13H19BNO
Molecular Weight216.11 g/mol
Exact Mass216.16
IUPAC Name—
SMILESC[B]c1ccc(C)c2c1CCC(N)(CO)C2
InChIInChI=1S/C13H19BNO/c1-9-3-4-12(14-2)10-5-6-13(15,8-16)7-11(9)10/h3-4,16H,5-8,15H2,1-2H3
InChIKeyWWMWBWGBARCFLG-UHFFFAOYSA-N
XLogP0.55
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 91237976 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 91237976?
The IUPAC name of CID 91237976 (CID 91237976) is not available.
What is the SMILES notation for CID 91237976?
The canonical SMILES for CID 91237976 is C[B]c1ccc(C)c2c1CCC(N)(CO)C2.
What is the InChIKey of CID 91237976?
The InChIKey is WWMWBWGBARCFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BNO/c1-9-3-4-12(14-2)10-5-6-13(15,8-16)7-11(9)10/h3-4,16H,5-8,15H2,1-2H3.
What are the key properties of CID 91237976?
CID 91237976 has a molecular weight of 216.11 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91237976 is sourced from PubChem (CID 91237976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).