CID 153366173

C5H6BN3 — CID 153366173

IUPAC—
SMILES[B]c1cc(C)nc(N)n1
InChIInChI=1S/C5H6BN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)
InChIKeyIMVAOTUNRPOFJD-UHFFFAOYSA-N
MW118.94 g/mol
LogP-0.84
Rot. Bonds

About CID 153366173

CID 153366173 (PubChem CID 153366173) has the molecular formula C5H6BN3 and a molecular weight of 118.94 g/mol.

Molecular Properties

Compound NameCID 153366173
PubChem CID153366173
Molecular FormulaC5H6BN3
Molecular Weight118.94 g/mol
Exact Mass119.07
IUPAC Name—
SMILES[B]c1cc(C)nc(N)n1
InChIInChI=1S/C5H6BN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)
InChIKeyIMVAOTUNRPOFJD-UHFFFAOYSA-N
XLogP-0.84
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.94
LogP ≤ 5-0.84
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 153366173?
The IUPAC name of CID 153366173 (CID 153366173) is not available.
What is the SMILES notation for CID 153366173?
The canonical SMILES for CID 153366173 is [B]c1cc(C)nc(N)n1.
What is the InChIKey of CID 153366173?
The InChIKey is IMVAOTUNRPOFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9).
What are the key properties of CID 153366173?
CID 153366173 has a molecular weight of 118.94 g/mol, XLogP of -0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153366173 is sourced from PubChem (CID 153366173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).