CID 89181193

C3H8BBrNO — CID 89181193

IUPAC—
SMILESCO[B]NCCBr
InChIInChI=1S/C3H8BBrNO/c1-7-4-6-3-2-5/h6H,2-3H2,1H3
InChIKeyISEVSHZVCJXLJM-UHFFFAOYSA-N
MW164.82 g/mol
LogP0.15
Rot. Bonds4

About CID 89181193

CID 89181193 (PubChem CID 89181193) has the molecular formula C3H8BBrNO and a molecular weight of 164.82 g/mol.

Molecular Properties

Compound NameCID 89181193
PubChem CID89181193
Molecular FormulaC3H8BBrNO
Molecular Weight164.82 g/mol
Exact Mass163.99
IUPAC Name—
SMILESCO[B]NCCBr
InChIInChI=1S/C3H8BBrNO/c1-7-4-6-3-2-5/h6H,2-3H2,1H3
InChIKeyISEVSHZVCJXLJM-UHFFFAOYSA-N
XLogP0.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.82
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 89181193?
The IUPAC name of CID 89181193 (CID 89181193) is not available.
What is the SMILES notation for CID 89181193?
The canonical SMILES for CID 89181193 is CO[B]NCCBr.
What is the InChIKey of CID 89181193?
The InChIKey is ISEVSHZVCJXLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8BBrNO/c1-7-4-6-3-2-5/h6H,2-3H2,1H3.
What are the key properties of CID 89181193?
CID 89181193 has a molecular weight of 164.82 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89181193 is sourced from PubChem (CID 89181193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).