3-(3-bromopropyl)pentane-2,4-dione

C8H13BrO2 — CID 14306223

IUPAC3-(3-bromopropyl)pentane-2,4-dione
SMILESCC(=O)C(CCCBr)C(C)=O
InChIInChI=1S/C8H13BrO2/c1-6(10)8(7(2)11)4-3-5-9/h8H,3-5H2,1-2H3
InChIKeyHBZWBCHMGMJMLX-UHFFFAOYSA-N
MW221.09 g/mol
LogP1.96
Rot. Bonds5

About 3-(3-bromopropyl)pentane-2,4-dione

3-(3-bromopropyl)pentane-2,4-dione (PubChem CID 14306223) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 3-(3-bromopropyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(3-bromopropyl)pentane-2,4-dione
PubChem CID14306223
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name3-(3-bromopropyl)pentane-2,4-dione
SMILESCC(=O)C(CCCBr)C(C)=O
InChIInChI=1S/C8H13BrO2/c1-6(10)8(7(2)11)4-3-5-9/h8H,3-5H2,1-2H3
InChIKeyHBZWBCHMGMJMLX-UHFFFAOYSA-N
XLogP1.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)pentane-2,4-dione?
The IUPAC name of 3-(3-bromopropyl)pentane-2,4-dione (CID 14306223) is 3-(3-bromopropyl)pentane-2,4-dione.
What is the SMILES notation for 3-(3-bromopropyl)pentane-2,4-dione?
The canonical SMILES for 3-(3-bromopropyl)pentane-2,4-dione is CC(=O)C(CCCBr)C(C)=O.
What is the InChIKey of 3-(3-bromopropyl)pentane-2,4-dione?
The InChIKey is HBZWBCHMGMJMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-6(10)8(7(2)11)4-3-5-9/h8H,3-5H2,1-2H3.
What are the key properties of 3-(3-bromopropyl)pentane-2,4-dione?
3-(3-bromopropyl)pentane-2,4-dione has a molecular weight of 221.09 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)pentane-2,4-dione is sourced from PubChem (CID 14306223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).