(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate

C9H10Br2O3 — CID 86081564

IUPAC(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate
SMILESCC(=O)OC1CC2C(CC1=O)C2(Br)Br
InChIInChI=1S/C9H10Br2O3/c1-4(12)14-8-3-6-5(2-7(8)13)9(6,10)11/h5-6,8H,2-3H2,1H3
InChIKeyZZJHISUXJDRILG-UHFFFAOYSA-N
MW325.98 g/mol
LogP2.01
Rot. Bonds1

About (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate

(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate (PubChem CID 86081564) has the molecular formula C9H10Br2O3 and a molecular weight of 325.98 g/mol. Its IUPAC name is (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate.

Molecular Properties

Compound Name(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate
PubChem CID86081564
Molecular FormulaC9H10Br2O3
Molecular Weight325.98 g/mol
Exact Mass323.90
IUPAC Name(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate
SMILESCC(=O)OC1CC2C(CC1=O)C2(Br)Br
InChIInChI=1S/C9H10Br2O3/c1-4(12)14-8-3-6-5(2-7(8)13)9(6,10)11/h5-6,8H,2-3H2,1H3
InChIKeyZZJHISUXJDRILG-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.98
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate
CID 42552848
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 134996109
[(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate
CID 162979175
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
[(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate
CID 14097836
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3S,5R,8R,9S,10R,13S,14R,17R)-3-acetyloxy-17-ethyl-13-methyl-2,16-dioxo-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 162820400
5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 130020507

Frequently Asked Questions

What is the IUPAC name of (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate?
The IUPAC name of (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate (CID 86081564) is (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate.
What is the SMILES notation for (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate?
The canonical SMILES for (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate is CC(=O)OC1CC2C(CC1=O)C2(Br)Br.
What is the InChIKey of (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate?
The InChIKey is ZZJHISUXJDRILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O3/c1-4(12)14-8-3-6-5(2-7(8)13)9(6,10)11/h5-6,8H,2-3H2,1H3.
What are the key properties of (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate?
(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate has a molecular weight of 325.98 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate is sourced from PubChem (CID 86081564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).