1,1,1-tribromoheptane-2,3-dione

C7H9Br3O2 — CID 150583251

IUPAC1,1,1-tribromoheptane-2,3-dione
SMILESCCCCC(=O)C(=O)C(Br)(Br)Br
InChIInChI=1S/C7H9Br3O2/c1-2-3-4-5(11)6(12)7(8,9)10/h2-4H2,1H3
InChIKeyIOHFLQFLCWKHAP-UHFFFAOYSA-N
MW364.86 g/mol
LogP3.15
Rot. Bonds4

About 1,1,1-tribromoheptane-2,3-dione

1,1,1-tribromoheptane-2,3-dione (PubChem CID 150583251) has the molecular formula C7H9Br3O2 and a molecular weight of 364.86 g/mol. Its IUPAC name is 1,1,1-tribromoheptane-2,3-dione.

Molecular Properties

Compound Name1,1,1-tribromoheptane-2,3-dione
PubChem CID150583251
Molecular FormulaC7H9Br3O2
Molecular Weight364.86 g/mol
Exact Mass361.82
IUPAC Name1,1,1-tribromoheptane-2,3-dione
SMILESCCCCC(=O)C(=O)C(Br)(Br)Br
InChIInChI=1S/C7H9Br3O2/c1-2-3-4-5(11)6(12)7(8,9)10/h2-4H2,1H3
InChIKeyIOHFLQFLCWKHAP-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,1,1-tribromohexan-2-one
CID 154116668
2,2-dimethylpentadecane-3,4,10-trione
CID 90697846
copper;2-oxohexanoic acid
CID 88811226
3-ethyl-3-methylundecane-4,5-dione
CID 171060219
octadecane-9,10-dione
CID 10902085
nonatriacontane-16,17-dione
CID 175447711
4-methyldeca-1,3-diene-5,6-dione
CID 91542412
2-methyl-1-(methylamino)hept-1-en-3-one
CID 71321613
tridecane-4,9-dione
CID 166698782
gold(3+);tris(pentanoate)
CID 157094863
methanol;octan-4-one
CID 174820687
4,5-dibutyloct-4-ene-3,6-dione
CID 142732259

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tribromoheptane-2,3-dione?
The IUPAC name of 1,1,1-tribromoheptane-2,3-dione (CID 150583251) is 1,1,1-tribromoheptane-2,3-dione.
What is the SMILES notation for 1,1,1-tribromoheptane-2,3-dione?
The canonical SMILES for 1,1,1-tribromoheptane-2,3-dione is CCCCC(=O)C(=O)C(Br)(Br)Br.
What is the InChIKey of 1,1,1-tribromoheptane-2,3-dione?
The InChIKey is IOHFLQFLCWKHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br3O2/c1-2-3-4-5(11)6(12)7(8,9)10/h2-4H2,1H3.
What are the key properties of 1,1,1-tribromoheptane-2,3-dione?
1,1,1-tribromoheptane-2,3-dione has a molecular weight of 364.86 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tribromoheptane-2,3-dione is sourced from PubChem (CID 150583251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).