CID 163231907

C11H17B3N2O — CID 163231907

IUPAC—
SMILES[B]C([B])([B])n1cc(C(C)(C)C)nc1C(C)(C)O
InChIInChI=1S/C11H17B3N2O/c1-9(2,3)7-6-16(11(12,13)14)8(15-7)10(4,5)17/h6,17H,1-5H3
InChIKeyDLKDHOBPTHDWJI-UHFFFAOYSA-N
MW225.71 g/mol
LogP0.48
Rot. Bonds2

About CID 163231907

CID 163231907 (PubChem CID 163231907) has the molecular formula C11H17B3N2O and a molecular weight of 225.71 g/mol.

Molecular Properties

Compound NameCID 163231907
PubChem CID163231907
Molecular FormulaC11H17B3N2O
Molecular Weight225.71 g/mol
Exact Mass226.16
IUPAC Name—
SMILES[B]C([B])([B])n1cc(C(C)(C)C)nc1C(C)(C)O
InChIInChI=1S/C11H17B3N2O/c1-9(2,3)7-6-16(11(12,13)14)8(15-7)10(4,5)17/h6,17H,1-5H3
InChIKeyDLKDHOBPTHDWJI-UHFFFAOYSA-N
XLogP0.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.71
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 163231907 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 163231907?
The IUPAC name of CID 163231907 (CID 163231907) is not available.
What is the SMILES notation for CID 163231907?
The canonical SMILES for CID 163231907 is [B]C([B])([B])n1cc(C(C)(C)C)nc1C(C)(C)O.
What is the InChIKey of CID 163231907?
The InChIKey is DLKDHOBPTHDWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17B3N2O/c1-9(2,3)7-6-16(11(12,13)14)8(15-7)10(4,5)17/h6,17H,1-5H3.
What are the key properties of CID 163231907?
CID 163231907 has a molecular weight of 225.71 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163231907 is sourced from PubChem (CID 163231907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).