CID 58338158

C11H17BClN3O2 — CID 58338158

IUPAC—
SMILES[B]CNc1ncnc(Cl)c1CC(OCC)OCC
InChIInChI=1S/C11H17BClN3O2/c1-3-17-9(18-4-2)5-8-10(13)15-7-16-11(8)14-6-12/h7,9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyCISAPTIXFNJWIV-UHFFFAOYSA-N
MW269.54 g/mol
LogP1.61
Rot. Bonds8

About CID 58338158

CID 58338158 (PubChem CID 58338158) has the molecular formula C11H17BClN3O2 and a molecular weight of 269.54 g/mol.

Molecular Properties

Compound NameCID 58338158
PubChem CID58338158
Molecular FormulaC11H17BClN3O2
Molecular Weight269.54 g/mol
Exact Mass269.11
IUPAC Name—
SMILES[B]CNc1ncnc(Cl)c1CC(OCC)OCC
InChIInChI=1S/C11H17BClN3O2/c1-3-17-9(18-4-2)5-8-10(13)15-7-16-11(8)14-6-12/h7,9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyCISAPTIXFNJWIV-UHFFFAOYSA-N
XLogP1.61
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.54
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 58338158 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 58338158?
The IUPAC name of CID 58338158 (CID 58338158) is not available.
What is the SMILES notation for CID 58338158?
The canonical SMILES for CID 58338158 is [B]CNc1ncnc(Cl)c1CC(OCC)OCC.
What is the InChIKey of CID 58338158?
The InChIKey is CISAPTIXFNJWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BClN3O2/c1-3-17-9(18-4-2)5-8-10(13)15-7-16-11(8)14-6-12/h7,9H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of CID 58338158?
CID 58338158 has a molecular weight of 269.54 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58338158 is sourced from PubChem (CID 58338158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).