CID 134904513

C5H6BN3 — CID 134904513

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

About CID 134904513

CID 134904513 (PubChem CID 134904513) has the molecular formula C5H6BN3 and a molecular weight of 118.94 g/mol.

Molecular Properties

Compound NameCID 134904513
PubChem CID134904513
Molecular FormulaC5H6BN3
Molecular Weight118.94 g/mol
Exact Mass119.07
IUPAC Name—
SMILESCC1=CN=C[NH+]1[B-]C#N
InChIInChI=1S/C5H6BN3/c1-5-2-8-4-9(5)6-3-7/h2,4,9H,1H3
InChIKeyORNBDLDZHAWPSP-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 134904513?
The IUPAC name of CID 134904513 (CID 134904513) is not available.
What is the SMILES notation for CID 134904513?
The canonical SMILES for CID 134904513 is CC1=CN=C[NH+]1[B-]C#N.
What is the InChIKey of CID 134904513?
The InChIKey is ORNBDLDZHAWPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BN3/c1-5-2-8-4-9(5)6-3-7/h2,4,9H,1H3.
What are the key properties of CID 134904513?
CID 134904513 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 134904513 is sourced from PubChem (CID 134904513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).