CID 134978787

C5H6BN3 — CID 134978787

IUPAC—
SMILESCC1=C[NH+]([B-]C#N)C=N1
InChIInChI=1S/C5H6BN3/c1-5-2-9(4-8-5)6-3-7/h2,4,9H,1H3
InChIKeyVIMOCRGJUGFFID-UHFFFAOYSA-N
MW118.94 g/mol
LogP-1.13
Rot. Bonds1

About CID 134978787

CID 134978787 (PubChem CID 134978787) has the molecular formula C5H6BN3 and a molecular weight of 118.94 g/mol.

Molecular Properties

Compound NameCID 134978787
PubChem CID134978787
Molecular FormulaC5H6BN3
Molecular Weight118.94 g/mol
Exact Mass119.07
IUPAC Name—
SMILESCC1=C[NH+]([B-]C#N)C=N1
InChIInChI=1S/C5H6BN3/c1-5-2-9(4-8-5)6-3-7/h2,4,9H,1H3
InChIKeyVIMOCRGJUGFFID-UHFFFAOYSA-N
XLogP-1.13
TPSA40.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.94
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 134978787?
The IUPAC name of CID 134978787 (CID 134978787) is not available.
What is the SMILES notation for CID 134978787?
The canonical SMILES for CID 134978787 is CC1=C[NH+]([B-]C#N)C=N1.
What is the InChIKey of CID 134978787?
The InChIKey is VIMOCRGJUGFFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BN3/c1-5-2-9(4-8-5)6-3-7/h2,4,9H,1H3.
What are the key properties of CID 134978787?
CID 134978787 has a molecular weight of 118.94 g/mol, XLogP of -1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134978787 is sourced from PubChem (CID 134978787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).