CID 91242215

C5H8BN — CID 91242215

IUPAC—
SMILES[B]N=C(C)C(=C)C
InChIInChI=1S/C5H8BN/c1-4(2)5(3)7-6/h1H2,2-3H3
InChIKeyZFSUGCGWXPSJHJ-UHFFFAOYSA-N
MW92.94 g/mol
LogP1.11
Rot. Bonds1

About CID 91242215

CID 91242215 (PubChem CID 91242215) has the molecular formula C5H8BN and a molecular weight of 92.94 g/mol.

Molecular Properties

Compound NameCID 91242215
PubChem CID91242215
Molecular FormulaC5H8BN
Molecular Weight92.94 g/mol
Exact Mass93.07
IUPAC Name—
SMILES[B]N=C(C)C(=C)C
InChIInChI=1S/C5H8BN/c1-4(2)5(3)7-6/h1H2,2-3H3
InChIKeyZFSUGCGWXPSJHJ-UHFFFAOYSA-N
XLogP1.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.94
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 91242215?
The IUPAC name of CID 91242215 (CID 91242215) is not available.
What is the SMILES notation for CID 91242215?
The canonical SMILES for CID 91242215 is [B]N=C(C)C(=C)C.
What is the InChIKey of CID 91242215?
The InChIKey is ZFSUGCGWXPSJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN/c1-4(2)5(3)7-6/h1H2,2-3H3.
What are the key properties of CID 91242215?
CID 91242215 has a molecular weight of 92.94 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91242215 is sourced from PubChem (CID 91242215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).