CID 90210869

C12H17BN3O2 — CID 90210869

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cnc2[nH]ncc2c1
InChIInChI=1S/C12H17BN3O2/c1-11(2,17)12(3,4)18-13-9-5-8-6-15-16-10(8)14-7-9/h5-7,17H,1-4H3,(H,14,15,16)
InChIKeyBOIADVHYYBYCIR-UHFFFAOYSA-N
MW246.10 g/mol
LogP0.77
Rot. Bonds4

About CID 90210869

CID 90210869 (PubChem CID 90210869) has the molecular formula C12H17BN3O2 and a molecular weight of 246.10 g/mol.

Molecular Properties

Compound NameCID 90210869
PubChem CID90210869
Molecular FormulaC12H17BN3O2
Molecular Weight246.10 g/mol
Exact Mass246.14
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cnc2[nH]ncc2c1
InChIInChI=1S/C12H17BN3O2/c1-11(2,17)12(3,4)18-13-9-5-8-6-15-16-10(8)14-7-9/h5-7,17H,1-4H3,(H,14,15,16)
InChIKeyBOIADVHYYBYCIR-UHFFFAOYSA-N
XLogP0.77
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 90210869 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 90210869?
The IUPAC name of CID 90210869 (CID 90210869) is not available.
What is the SMILES notation for CID 90210869?
The canonical SMILES for CID 90210869 is CC(C)(O)C(C)(C)O[B]c1cnc2[nH]ncc2c1.
What is the InChIKey of CID 90210869?
The InChIKey is BOIADVHYYBYCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN3O2/c1-11(2,17)12(3,4)18-13-9-5-8-6-15-16-10(8)14-7-9/h5-7,17H,1-4H3,(H,14,15,16).
What are the key properties of CID 90210869?
CID 90210869 has a molecular weight of 246.10 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90210869 is sourced from PubChem (CID 90210869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).