CID 161071553

C3H11B2NO2 — CID 161071553

IUPAC—
SMILESCN(C)C.O[B]O.[B]
InChIInChI=1S/C3H9N.BH2O2.B/c1-4(2)3;2-1-3;/h1-3H3;2-3H;
InChIKeyBFNXPUYJIRPFEQ-UHFFFAOYSA-N
MW114.75 g/mol
LogP-1.70
Rot. Bonds

About CID 161071553

CID 161071553 (PubChem CID 161071553) has the molecular formula C3H11B2NO2 and a molecular weight of 114.75 g/mol.

Molecular Properties

Compound NameCID 161071553
PubChem CID161071553
Molecular FormulaC3H11B2NO2
Molecular Weight114.75 g/mol
Exact Mass115.10
IUPAC Name—
SMILESCN(C)C.O[B]O.[B]
InChIInChI=1S/C3H9N.BH2O2.B/c1-4(2)3;2-1-3;/h1-3H3;2-3H;
InChIKeyBFNXPUYJIRPFEQ-UHFFFAOYSA-N
XLogP-1.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.75
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161071553?
The IUPAC name of CID 161071553 (CID 161071553) is not available.
What is the SMILES notation for CID 161071553?
The canonical SMILES for CID 161071553 is CN(C)C.O[B]O.[B].
What is the InChIKey of CID 161071553?
The InChIKey is BFNXPUYJIRPFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.BH2O2.B/c1-4(2)3;2-1-3;/h1-3H3;2-3H;.
What are the key properties of CID 161071553?
CID 161071553 has a molecular weight of 114.75 g/mol, XLogP of -1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161071553 is sourced from PubChem (CID 161071553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).