CID 170953406

C11H20BN3 — CID 170953406

IUPAC—
SMILES[B]C1(N)CCCC2C1CC/C(=N\C)N2C
InChIInChI=1S/C11H20BN3/c1-14-10-6-5-8-9(15(10)2)4-3-7-11(8,12)13/h8-9H,3-7,13H2,1-2H3/b14-10+
InChIKeyXJEOGAPSONOVQS-GXDHUFHOSA-N
MW205.11 g/mol
LogP0.73
Rot. Bonds

About CID 170953406

CID 170953406 (PubChem CID 170953406) has the molecular formula C11H20BN3 and a molecular weight of 205.11 g/mol.

Molecular Properties

Compound NameCID 170953406
PubChem CID170953406
Molecular FormulaC11H20BN3
Molecular Weight205.11 g/mol
Exact Mass205.18
IUPAC Name—
SMILES[B]C1(N)CCCC2C1CC/C(=N\C)N2C
InChIInChI=1S/C11H20BN3/c1-14-10-6-5-8-9(15(10)2)4-3-7-11(8,12)13/h8-9H,3-7,13H2,1-2H3/b14-10+
InChIKeyXJEOGAPSONOVQS-GXDHUFHOSA-N
XLogP0.73
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 50.73
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 170953406?
The IUPAC name of CID 170953406 (CID 170953406) is not available.
What is the SMILES notation for CID 170953406?
The canonical SMILES for CID 170953406 is [B]C1(N)CCCC2C1CC/C(=N\C)N2C.
What is the InChIKey of CID 170953406?
The InChIKey is XJEOGAPSONOVQS-GXDHUFHOSA-N. The full InChI is InChI=1S/C11H20BN3/c1-14-10-6-5-8-9(15(10)2)4-3-7-11(8,12)13/h8-9H,3-7,13H2,1-2H3/b14-10+.
What are the key properties of CID 170953406?
CID 170953406 has a molecular weight of 205.11 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170953406 is sourced from PubChem (CID 170953406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).