CID 158271275

C5H9BN2 — CID 158271275

IUPAC—
SMILES[B]/C(=N\C)C(C)=CN
InChIInChI=1S/C5H9BN2/c1-4(3-7)5(6)8-2/h3H,7H2,1-2H3/b4-3?,8-5-
InChIKeyLWGPOWZXYVHSCV-AMXUULGZSA-N
MW107.95 g/mol
LogP0.05
Rot. Bonds1

About CID 158271275

CID 158271275 (PubChem CID 158271275) has the molecular formula C5H9BN2 and a molecular weight of 107.95 g/mol.

Molecular Properties

Compound NameCID 158271275
PubChem CID158271275
Molecular FormulaC5H9BN2
Molecular Weight107.95 g/mol
Exact Mass108.09
IUPAC Name—
SMILES[B]/C(=N\C)C(C)=CN
InChIInChI=1S/C5H9BN2/c1-4(3-7)5(6)8-2/h3H,7H2,1-2H3/b4-3?,8-5-
InChIKeyLWGPOWZXYVHSCV-AMXUULGZSA-N
XLogP0.05
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.95
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158271275?
The IUPAC name of CID 158271275 (CID 158271275) is not available.
What is the SMILES notation for CID 158271275?
The canonical SMILES for CID 158271275 is [B]/C(=N\C)C(C)=CN.
What is the InChIKey of CID 158271275?
The InChIKey is LWGPOWZXYVHSCV-AMXUULGZSA-N. The full InChI is InChI=1S/C5H9BN2/c1-4(3-7)5(6)8-2/h3H,7H2,1-2H3/b4-3?,8-5-.
What are the key properties of CID 158271275?
CID 158271275 has a molecular weight of 107.95 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158271275 is sourced from PubChem (CID 158271275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).