5-acetyl-1-bromoheptane-2,6-dione

C9H13BrO3 — CID 101107640

IUPAC5-acetyl-1-bromoheptane-2,6-dione
SMILESCC(=O)C(CCC(=O)CBr)C(C)=O
InChIInChI=1S/C9H13BrO3/c1-6(11)9(7(2)12)4-3-8(13)5-10/h9H,3-5H2,1-2H3
InChIKeyAHHAURVPDGJJRP-UHFFFAOYSA-N
MW249.10 g/mol
LogP1.52
Rot. Bonds6

About 5-acetyl-1-bromoheptane-2,6-dione

5-acetyl-1-bromoheptane-2,6-dione (PubChem CID 101107640) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is 5-acetyl-1-bromoheptane-2,6-dione.

Molecular Properties

Compound Name5-acetyl-1-bromoheptane-2,6-dione
PubChem CID101107640
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name5-acetyl-1-bromoheptane-2,6-dione
SMILESCC(=O)C(CCC(=O)CBr)C(C)=O
InChIInChI=1S/C9H13BrO3/c1-6(11)9(7(2)12)4-3-8(13)5-10/h9H,3-5H2,1-2H3
InChIKeyAHHAURVPDGJJRP-UHFFFAOYSA-N
XLogP1.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-acetyl-1-bromoheptane-2,6-dione?
The IUPAC name of 5-acetyl-1-bromoheptane-2,6-dione (CID 101107640) is 5-acetyl-1-bromoheptane-2,6-dione.
What is the SMILES notation for 5-acetyl-1-bromoheptane-2,6-dione?
The canonical SMILES for 5-acetyl-1-bromoheptane-2,6-dione is CC(=O)C(CCC(=O)CBr)C(C)=O.
What is the InChIKey of 5-acetyl-1-bromoheptane-2,6-dione?
The InChIKey is AHHAURVPDGJJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-6(11)9(7(2)12)4-3-8(13)5-10/h9H,3-5H2,1-2H3.
What are the key properties of 5-acetyl-1-bromoheptane-2,6-dione?
5-acetyl-1-bromoheptane-2,6-dione has a molecular weight of 249.10 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-bromoheptane-2,6-dione is sourced from PubChem (CID 101107640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).