CID 163617360

C5H4B2N2O — CID 163617360

IUPAC—
SMILES[B]c1cnn(C)c(=O)c1[B]
InChIInChI=1S/C5H4B2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
InChIKeyXKGVWEOGVFHVOF-UHFFFAOYSA-N
MW129.72 g/mol
LogP-2.63
Rot. Bonds

About CID 163617360

CID 163617360 (PubChem CID 163617360) has the molecular formula C5H4B2N2O and a molecular weight of 129.72 g/mol.

Molecular Properties

Compound NameCID 163617360
PubChem CID163617360
Molecular FormulaC5H4B2N2O
Molecular Weight129.72 g/mol
Exact Mass130.05
IUPAC Name—
SMILES[B]c1cnn(C)c(=O)c1[B]
InChIInChI=1S/C5H4B2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
InChIKeyXKGVWEOGVFHVOF-UHFFFAOYSA-N
XLogP-2.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.72
LogP ≤ 5-2.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 163617360?
The IUPAC name of CID 163617360 (CID 163617360) is not available.
What is the SMILES notation for CID 163617360?
The canonical SMILES for CID 163617360 is [B]c1cnn(C)c(=O)c1[B].
What is the InChIKey of CID 163617360?
The InChIKey is XKGVWEOGVFHVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4B2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3.
What are the key properties of CID 163617360?
CID 163617360 has a molecular weight of 129.72 g/mol, XLogP of -2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163617360 is sourced from PubChem (CID 163617360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).