CID 90784675

C5H9B — CID 90784675

IUPAC—
SMILES[B]CC(C)=CC
InChIInChI=1S/C5H9B/c1-3-5(2)4-6/h3H,4H2,1-2H3
InChIKeyQYBURFQWKQMKSG-UHFFFAOYSA-N
MW79.94 g/mol
LogP1.54
Rot. Bonds1

About CID 90784675

CID 90784675 (PubChem CID 90784675) has the molecular formula C5H9B and a molecular weight of 79.94 g/mol.

Molecular Properties

Compound NameCID 90784675
PubChem CID90784675
Molecular FormulaC5H9B
Molecular Weight79.94 g/mol
Exact Mass80.08
IUPAC Name—
SMILES[B]CC(C)=CC
InChIInChI=1S/C5H9B/c1-3-5(2)4-6/h3H,4H2,1-2H3
InChIKeyQYBURFQWKQMKSG-UHFFFAOYSA-N
XLogP1.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.94
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90784675?
The IUPAC name of CID 90784675 (CID 90784675) is not available.
What is the SMILES notation for CID 90784675?
The canonical SMILES for CID 90784675 is [B]CC(C)=CC.
What is the InChIKey of CID 90784675?
The InChIKey is QYBURFQWKQMKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9B/c1-3-5(2)4-6/h3H,4H2,1-2H3.
What are the key properties of CID 90784675?
CID 90784675 has a molecular weight of 79.94 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90784675 is sourced from PubChem (CID 90784675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).