1,1,2,2,3-pentabromobutane

C4H5Br5 — CID 174393382

IUPAC1,1,2,2,3-pentabromobutane
SMILESCC(Br)C(Br)(Br)C(Br)Br
InChIInChI=1S/C4H5Br5/c1-2(5)4(8,9)3(6)7/h2-3H,1H3
InChIKeyTXMOZJTULLSDOY-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.37
Rot. Bonds2

About 1,1,2,2,3-pentabromobutane

1,1,2,2,3-pentabromobutane (PubChem CID 174393382) has the molecular formula C4H5Br5 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1,1,2,2,3-pentabromobutane.

Molecular Properties

Compound Name1,1,2,2,3-pentabromobutane
PubChem CID174393382
Molecular FormulaC4H5Br5
Molecular Weight452.60 g/mol
Exact Mass447.63
IUPAC Name1,1,2,2,3-pentabromobutane
SMILESCC(Br)C(Br)(Br)C(Br)Br
InChIInChI=1S/C4H5Br5/c1-2(5)4(8,9)3(6)7/h2-3H,1H3
InChIKeyTXMOZJTULLSDOY-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3-pentabromobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3-pentabromobutane?
The IUPAC name of 1,1,2,2,3-pentabromobutane (CID 174393382) is 1,1,2,2,3-pentabromobutane.
What is the SMILES notation for 1,1,2,2,3-pentabromobutane?
The canonical SMILES for 1,1,2,2,3-pentabromobutane is CC(Br)C(Br)(Br)C(Br)Br.
What is the InChIKey of 1,1,2,2,3-pentabromobutane?
The InChIKey is TXMOZJTULLSDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br5/c1-2(5)4(8,9)3(6)7/h2-3H,1H3.
What are the key properties of 1,1,2,2,3-pentabromobutane?
1,1,2,2,3-pentabromobutane has a molecular weight of 452.60 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3-pentabromobutane is sourced from PubChem (CID 174393382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).