CID 123761970

C5H7BN2 — CID 123761970

IUPAC—
SMILES[B]C1C=CN=C(N)C1
InChIInChI=1S/C5H7BN2/c6-4-1-2-8-5(7)3-4/h1-2,4H,3H2,(H2,7,8)
InChIKeyCOMOVPZEDIUBDF-UHFFFAOYSA-N
MW105.94 g/mol
LogP0.22
Rot. Bonds

About CID 123761970

CID 123761970 (PubChem CID 123761970) has the molecular formula C5H7BN2 and a molecular weight of 105.94 g/mol.

Molecular Properties

Compound NameCID 123761970
PubChem CID123761970
Molecular FormulaC5H7BN2
Molecular Weight105.94 g/mol
Exact Mass106.07
IUPAC Name—
SMILES[B]C1C=CN=C(N)C1
InChIInChI=1S/C5H7BN2/c6-4-1-2-8-5(7)3-4/h1-2,4H,3H2,(H2,7,8)
InChIKeyCOMOVPZEDIUBDF-UHFFFAOYSA-N
XLogP0.22
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.94
LogP ≤ 50.22
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 123761970?
The IUPAC name of CID 123761970 (CID 123761970) is not available.
What is the SMILES notation for CID 123761970?
The canonical SMILES for CID 123761970 is [B]C1C=CN=C(N)C1.
What is the InChIKey of CID 123761970?
The InChIKey is COMOVPZEDIUBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN2/c6-4-1-2-8-5(7)3-4/h1-2,4H,3H2,(H2,7,8).
What are the key properties of CID 123761970?
CID 123761970 has a molecular weight of 105.94 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123761970 is sourced from PubChem (CID 123761970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).