CID 89393040

C4H8BBr — CID 89393040

IUPAC—
SMILES[B]C(CC)CBr
InChIInChI=1S/C4H8BBr/c1-2-4(5)3-6/h4H,2-3H2,1H3
InChIKeyMFHGAFGXVLXYSE-UHFFFAOYSA-N
MW146.82 g/mol
LogP1.75
Rot. Bonds2

About CID 89393040

CID 89393040 (PubChem CID 89393040) has the molecular formula C4H8BBr and a molecular weight of 146.82 g/mol.

Molecular Properties

Compound NameCID 89393040
PubChem CID89393040
Molecular FormulaC4H8BBr
Molecular Weight146.82 g/mol
Exact Mass145.99
IUPAC Name—
SMILES[B]C(CC)CBr
InChIInChI=1S/C4H8BBr/c1-2-4(5)3-6/h4H,2-3H2,1H3
InChIKeyMFHGAFGXVLXYSE-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.82
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89393040?
The IUPAC name of CID 89393040 (CID 89393040) is not available.
What is the SMILES notation for CID 89393040?
The canonical SMILES for CID 89393040 is [B]C(CC)CBr.
What is the InChIKey of CID 89393040?
The InChIKey is MFHGAFGXVLXYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BBr/c1-2-4(5)3-6/h4H,2-3H2,1H3.
What are the key properties of CID 89393040?
CID 89393040 has a molecular weight of 146.82 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89393040 is sourced from PubChem (CID 89393040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).