CID 170953405

C13H26BN3 — CID 170953405

IUPAC—
SMILESCC.[B]C1(N)CCCC2C1CC/C(=N\C)N2C
InChIInChI=1S/C11H20BN3.C2H6/c1-14-10-6-5-8-9(15(10)2)4-3-7-11(8,12)13;1-2/h8-9H,3-7,13H2,1-2H3;1-2H3/b14-10+;
InChIKeyNKPIBAGVYAIBJF-KMZJGFRYSA-N
MW235.18 g/mol
LogP1.76
Rot. Bonds

About CID 170953405

CID 170953405 (PubChem CID 170953405) has the molecular formula C13H26BN3 and a molecular weight of 235.18 g/mol.

Molecular Properties

Compound NameCID 170953405
PubChem CID170953405
Molecular FormulaC13H26BN3
Molecular Weight235.18 g/mol
Exact Mass235.22
IUPAC Name—
SMILESCC.[B]C1(N)CCCC2C1CC/C(=N\C)N2C
InChIInChI=1S/C11H20BN3.C2H6/c1-14-10-6-5-8-9(15(10)2)4-3-7-11(8,12)13;1-2/h8-9H,3-7,13H2,1-2H3;1-2H3/b14-10+;
InChIKeyNKPIBAGVYAIBJF-KMZJGFRYSA-N
XLogP1.76
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170953405?
The IUPAC name of CID 170953405 (CID 170953405) is not available.
What is the SMILES notation for CID 170953405?
The canonical SMILES for CID 170953405 is CC.[B]C1(N)CCCC2C1CC/C(=N\C)N2C.
What is the InChIKey of CID 170953405?
The InChIKey is NKPIBAGVYAIBJF-KMZJGFRYSA-N. The full InChI is InChI=1S/C11H20BN3.C2H6/c1-14-10-6-5-8-9(15(10)2)4-3-7-11(8,12)13;1-2/h8-9H,3-7,13H2,1-2H3;1-2H3/b14-10+;.
What are the key properties of CID 170953405?
CID 170953405 has a molecular weight of 235.18 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170953405 is sourced from PubChem (CID 170953405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).