CID 22969545

C3H4BN3 — CID 22969545

IUPAC—
SMILES[B]n1nccc1N
InChIInChI=1S/C3H4BN3/c4-7-3(5)1-2-6-7/h1-2H,5H2
InChIKeyLARBRDNUXQEAGZ-UHFFFAOYSA-N
MW92.90 g/mol
LogP-0.60
Rot. Bonds

About CID 22969545

CID 22969545 (PubChem CID 22969545) has the molecular formula C3H4BN3 and a molecular weight of 92.90 g/mol.

Molecular Properties

Compound NameCID 22969545
PubChem CID22969545
Molecular FormulaC3H4BN3
Molecular Weight92.90 g/mol
Exact Mass93.05
IUPAC Name—
SMILES[B]n1nccc1N
InChIInChI=1S/C3H4BN3/c4-7-3(5)1-2-6-7/h1-2H,5H2
InChIKeyLARBRDNUXQEAGZ-UHFFFAOYSA-N
XLogP-0.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.90
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
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 22969545?
The IUPAC name of CID 22969545 (CID 22969545) is not available.
What is the SMILES notation for CID 22969545?
The canonical SMILES for CID 22969545 is [B]n1nccc1N.
What is the InChIKey of CID 22969545?
The InChIKey is LARBRDNUXQEAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BN3/c4-7-3(5)1-2-6-7/h1-2H,5H2.
What are the key properties of CID 22969545?
CID 22969545 has a molecular weight of 92.90 g/mol, XLogP of -0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22969545 is sourced from PubChem (CID 22969545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).