CID 87517130

C5H3B2N — CID 87517130

IUPAC—
SMILES[B]c1cncc([B])c1
InChIInChI=1S/C5H3B2N/c6-4-1-5(7)3-8-2-4/h1-3H
InChIKeyVJZYQGQAKNGEHV-UHFFFAOYSA-N
MW98.71 g/mol
LogP-1.33
Rot. Bonds

About CID 87517130

CID 87517130 (PubChem CID 87517130) has the molecular formula C5H3B2N and a molecular weight of 98.71 g/mol.

Molecular Properties

Compound NameCID 87517130
PubChem CID87517130
Molecular FormulaC5H3B2N
Molecular Weight98.71 g/mol
Exact Mass99.05
IUPAC Name—
SMILES[B]c1cncc([B])c1
InChIInChI=1S/C5H3B2N/c6-4-1-5(7)3-8-2-4/h1-3H
InChIKeyVJZYQGQAKNGEHV-UHFFFAOYSA-N
XLogP-1.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.71
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87517130?
The IUPAC name of CID 87517130 (CID 87517130) is not available.
What is the SMILES notation for CID 87517130?
The canonical SMILES for CID 87517130 is [B]c1cncc([B])c1.
What is the InChIKey of CID 87517130?
The InChIKey is VJZYQGQAKNGEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3B2N/c6-4-1-5(7)3-8-2-4/h1-3H.
What are the key properties of CID 87517130?
CID 87517130 has a molecular weight of 98.71 g/mol, XLogP of -1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87517130 is sourced from PubChem (CID 87517130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).