3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H11BrClNO2 — CID 64835922

IUPAC3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3cc(Br)ccc3Cl)C(=O)C21
InChIInChI=1S/C13H11BrClNO2/c1-13(2)9-10(13)12(18)16(11(9)17)8-5-6(14)3-4-7(8)15/h3-5,9-10H,1-2H3
InChIKeyWTHOZBCPGSALHG-UHFFFAOYSA-N
MW328.59 g/mol
LogP3.25
Rot. Bonds1

About 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835922) has the molecular formula C13H11BrClNO2 and a molecular weight of 328.59 g/mol. Its IUPAC name is 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835922
Molecular FormulaC13H11BrClNO2
Molecular Weight328.59 g/mol
Exact Mass326.97
IUPAC Name3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3cc(Br)ccc3Cl)C(=O)C21
InChIInChI=1S/C13H11BrClNO2/c1-13(2)9-10(13)12(18)16(11(9)17)8-5-6(14)3-4-7(8)15/h3-5,9-10H,1-2H3
InChIKeyWTHOZBCPGSALHG-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Related Compounds

3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 81290029
1-(5-bromo-2-chlorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 115947982
(3aR,4R,7S,7aR)-2-(2-chloro-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98593152
3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107640940
1-(5-bromo-2-chlorophenyl)-3-methylpiperazine-2,5-dione
CID 64970237
1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64970117
(15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40573589
3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107584019
2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione
CID 62908091
1,7,8,9,10,10-hexachloro-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5049596
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837241

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835922) is 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(c3cc(Br)ccc3Cl)C(=O)C21.
What is the InChIKey of 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is WTHOZBCPGSALHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2/c1-13(2)9-10(13)12(18)16(11(9)17)8-5-6(14)3-4-7(8)15/h3-5,9-10H,1-2H3.
What are the key properties of 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 328.59 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).