4-(dibromomethyl)-3-oxohexanamide

C7H11Br2NO2 — CID 139749504

IUPAC4-(dibromomethyl)-3-oxohexanamide
SMILESCCC(C(=O)CC(N)=O)C(Br)Br
InChIInChI=1S/C7H11Br2NO2/c1-2-4(7(8)9)5(11)3-6(10)12/h4,7H,2-3H2,1H3,(H2,10,12)
InChIKeyZSRFNJIRFYBLHE-UHFFFAOYSA-N
MW300.98 g/mol
LogP1.57
Rot. Bonds5

About 4-(dibromomethyl)-3-oxohexanamide

4-(dibromomethyl)-3-oxohexanamide (PubChem CID 139749504) has the molecular formula C7H11Br2NO2 and a molecular weight of 300.98 g/mol. Its IUPAC name is 4-(dibromomethyl)-3-oxohexanamide.

Molecular Properties

Compound Name4-(dibromomethyl)-3-oxohexanamide
PubChem CID139749504
Molecular FormulaC7H11Br2NO2
Molecular Weight300.98 g/mol
Exact Mass298.92
IUPAC Name4-(dibromomethyl)-3-oxohexanamide
SMILESCCC(C(=O)CC(N)=O)C(Br)Br
InChIInChI=1S/C7H11Br2NO2/c1-2-4(7(8)9)5(11)3-6(10)12/h4,7H,2-3H2,1H3,(H2,10,12)
InChIKeyZSRFNJIRFYBLHE-UHFFFAOYSA-N
XLogP1.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.98
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 4-(dibromomethyl)-3-oxohexanamide?
The IUPAC name of 4-(dibromomethyl)-3-oxohexanamide (CID 139749504) is 4-(dibromomethyl)-3-oxohexanamide.
What is the SMILES notation for 4-(dibromomethyl)-3-oxohexanamide?
The canonical SMILES for 4-(dibromomethyl)-3-oxohexanamide is CCC(C(=O)CC(N)=O)C(Br)Br.
What is the InChIKey of 4-(dibromomethyl)-3-oxohexanamide?
The InChIKey is ZSRFNJIRFYBLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br2NO2/c1-2-4(7(8)9)5(11)3-6(10)12/h4,7H,2-3H2,1H3,(H2,10,12).
What are the key properties of 4-(dibromomethyl)-3-oxohexanamide?
4-(dibromomethyl)-3-oxohexanamide has a molecular weight of 300.98 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibromomethyl)-3-oxohexanamide is sourced from PubChem (CID 139749504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).