CID 59683959

C8H16BN5O3 — CID 59683959

IUPAC—
SMILES[B]NCCNC(=O)CNC(=O)CCC(=O)NN
InChIInChI=1S/C8H16BN5O3/c9-13-4-3-11-8(17)5-12-6(15)1-2-7(16)14-10/h13H,1-5,10H2,(H,11,17)(H,12,15)(H,14,16)
InChIKeyOYWUNBWXKPRUSL-UHFFFAOYSA-N
MW241.06 g/mol
LogP-3.34
Rot. Bonds8

About CID 59683959

CID 59683959 (PubChem CID 59683959) has the molecular formula C8H16BN5O3 and a molecular weight of 241.06 g/mol.

Molecular Properties

Compound NameCID 59683959
PubChem CID59683959
Molecular FormulaC8H16BN5O3
Molecular Weight241.06 g/mol
Exact Mass241.13
IUPAC Name—
SMILES[B]NCCNC(=O)CNC(=O)CCC(=O)NN
InChIInChI=1S/C8H16BN5O3/c9-13-4-3-11-8(17)5-12-6(15)1-2-7(16)14-10/h13H,1-5,10H2,(H,11,17)(H,12,15)(H,14,16)
InChIKeyOYWUNBWXKPRUSL-UHFFFAOYSA-N
XLogP-3.34
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.06
LogP ≤ 5-3.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59683959?
The IUPAC name of CID 59683959 (CID 59683959) is not available.
What is the SMILES notation for CID 59683959?
The canonical SMILES for CID 59683959 is [B]NCCNC(=O)CNC(=O)CCC(=O)NN.
What is the InChIKey of CID 59683959?
The InChIKey is OYWUNBWXKPRUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BN5O3/c9-13-4-3-11-8(17)5-12-6(15)1-2-7(16)14-10/h13H,1-5,10H2,(H,11,17)(H,12,15)(H,14,16).
What are the key properties of CID 59683959?
CID 59683959 has a molecular weight of 241.06 g/mol, XLogP of -3.34, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59683959 is sourced from PubChem (CID 59683959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).