3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H11BrN2O2 — CID 64835073

IUPAC3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1cccc(Br)c1CN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H11BrN2O2/c13-9-2-1-3-10(14)8(9)5-15-11(16)6-4-7(6)12(15)17/h1-3,6-7H,4-5,14H2
InChIKeyOJZQHJLPGHIUEX-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.54
Rot. Bonds2

About 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835073) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835073
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1cccc(Br)c1CN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H11BrN2O2/c13-9-2-1-3-10(14)8(9)5-15-11(16)6-4-7(6)12(15)17/h1-3,6-7H,4-5,14H2
InChIKeyOJZQHJLPGHIUEX-UHFFFAOYSA-N
XLogP1.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835073) is 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Nc1cccc(Br)c1CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is OJZQHJLPGHIUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c13-9-2-1-3-10(14)8(9)5-15-11(16)6-4-7(6)12(15)17/h1-3,6-7H,4-5,14H2.
What are the key properties of 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 295.14 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).