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

C14H14BrNO2 — CID 107584019

IUPAC3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Br)cc(N2C(=O)C3C(C2=O)C3(C)C)c1
InChIInChI=1S/C14H14BrNO2/c1-7-4-8(15)6-9(5-7)16-12(17)10-11(13(16)18)14(10,2)3/h4-6,10-11H,1-3H3
InChIKeyFFUHPMHRUZNLBU-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.90
Rot. Bonds1

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

3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 107584019) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID107584019
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Br)cc(N2C(=O)C3C(C2=O)C3(C)C)c1
InChIInChI=1S/C14H14BrNO2/c1-7-4-8(15)6-9(5-7)16-12(17)10-11(13(16)18)14(10,2)3/h4-6,10-11H,1-3H3
InChIKeyFFUHPMHRUZNLBU-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 107584019) is 3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Br)cc(N2C(=O)C3C(C2=O)C3(C)C)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is FFUHPMHRUZNLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-7-4-8(15)6-9(5-7)16-12(17)10-11(13(16)18)14(10,2)3/h4-6,10-11H,1-3H3.
What are the key properties of 3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 308.18 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 107584019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).