CID 89210353

C5H9BN3O — CID 89210353

IUPAC—
SMILESCO[B]NCc1cn[nH]c1
InChIInChI=1S/C5H9BN3O/c1-10-6-7-2-5-3-8-9-4-5/h3-4,7H,2H2,1H3,(H,8,9)
InChIKeyYILCQANXROSOPD-UHFFFAOYSA-N
MW137.96 g/mol
LogP-0.32
Rot. Bonds4

About CID 89210353

CID 89210353 (PubChem CID 89210353) has the molecular formula C5H9BN3O and a molecular weight of 137.96 g/mol.

Molecular Properties

Compound NameCID 89210353
PubChem CID89210353
Molecular FormulaC5H9BN3O
Molecular Weight137.96 g/mol
Exact Mass138.08
IUPAC Name—
SMILESCO[B]NCc1cn[nH]c1
InChIInChI=1S/C5H9BN3O/c1-10-6-7-2-5-3-8-9-4-5/h3-4,7H,2H2,1H3,(H,8,9)
InChIKeyYILCQANXROSOPD-UHFFFAOYSA-N
XLogP-0.32
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.96
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89210353?
The IUPAC name of CID 89210353 (CID 89210353) is not available.
What is the SMILES notation for CID 89210353?
The canonical SMILES for CID 89210353 is CO[B]NCc1cn[nH]c1.
What is the InChIKey of CID 89210353?
The InChIKey is YILCQANXROSOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BN3O/c1-10-6-7-2-5-3-8-9-4-5/h3-4,7H,2H2,1H3,(H,8,9).
What are the key properties of CID 89210353?
CID 89210353 has a molecular weight of 137.96 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89210353 is sourced from PubChem (CID 89210353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).