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

C13H13BrN2O2 — CID 104809320

IUPAC3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3ccc(Br)cn3)C(=O)C21
InChIInChI=1S/C13H13BrN2O2/c1-13(2)9-10(13)12(18)16(11(9)17)6-8-4-3-7(14)5-15-8/h3-5,9-10H,6H2,1-2H3
InChIKeyZOYRHYVTIRVPEX-UHFFFAOYSA-N
MW309.16 g/mol
LogP1.99
Rot. Bonds2

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

3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 104809320) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID104809320
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3ccc(Br)cn3)C(=O)C21
InChIInChI=1S/C13H13BrN2O2/c1-13(2)9-10(13)12(18)16(11(9)17)6-8-4-3-7(14)5-15-8/h3-5,9-10H,6H2,1-2H3
InChIKeyZOYRHYVTIRVPEX-UHFFFAOYSA-N
XLogP1.99
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(5-bromo-2-pyridinyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 113455679
1-[(5-bromo-2-pyridinyl)methyl]-6,6-diethyl-3-methylpiperazine-2,5-dione
CID 104812693
1-[(5-bromo-2-pyridinyl)methyl]-6-tert-butyl-3-methylpiperazine-2,5-dione
CID 104812699
3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64689131
1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 104812683
1-[(5-bromo-2-pyridinyl)methyl]-3-ethylbenzimidazol-2-one
CID 116621225
3-[(6-hydrazinyl-3-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64830825
1-[(5-bromo-2-pyridinyl)methyl]-6,7-dimethylindole-2,3-dione
CID 104798437
1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one
CID 104810265
1-[(5-bromo-2-pyridinyl)methyl]quinolin-4-one
CID 104809188
5-bromo-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]pyridine
CID 115666089
1-[(5-bromo-2-pyridinyl)methyl]-4-methylpyridin-2-one
CID 104809229

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 104809320) is 3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3ccc(Br)cn3)C(=O)C21.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ZOYRHYVTIRVPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-13(2)9-10(13)12(18)16(11(9)17)6-8-4-3-7(14)5-15-8/h3-5,9-10H,6H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 309.16 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 104809320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).