CID 169105005

C5H9BN2 — CID 169105005

IUPAC—
SMILES[B]N1CC2(CNC2)C1
InChIInChI=1S/C5H9BN2/c6-8-3-5(4-8)1-7-2-5/h7H,1-4H2
InChIKeyFDUHBVLJJAUABX-UHFFFAOYSA-N
MW107.95 g/mol
LogP-1.02
Rot. Bonds

About CID 169105005

CID 169105005 (PubChem CID 169105005) has the molecular formula C5H9BN2 and a molecular weight of 107.95 g/mol.

Molecular Properties

Compound NameCID 169105005
PubChem CID169105005
Molecular FormulaC5H9BN2
Molecular Weight107.95 g/mol
Exact Mass108.09
IUPAC Name—
SMILES[B]N1CC2(CNC2)C1
InChIInChI=1S/C5H9BN2/c6-8-3-5(4-8)1-7-2-5/h7H,1-4H2
InChIKeyFDUHBVLJJAUABX-UHFFFAOYSA-N
XLogP-1.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.95
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 169105005?
The IUPAC name of CID 169105005 (CID 169105005) is not available.
What is the SMILES notation for CID 169105005?
The canonical SMILES for CID 169105005 is [B]N1CC2(CNC2)C1.
What is the InChIKey of CID 169105005?
The InChIKey is FDUHBVLJJAUABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BN2/c6-8-3-5(4-8)1-7-2-5/h7H,1-4H2.
What are the key properties of CID 169105005?
CID 169105005 has a molecular weight of 107.95 g/mol, XLogP of -1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169105005 is sourced from PubChem (CID 169105005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).