(1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one

C8H11Br2NO — CID 124920538

IUPAC(1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one
SMILESCN1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@@H]21
InChIInChI=1S/C8H11Br2NO/c1-11-7-3-6(10)5(9)2-4(7)8(11)12/h4-7H,2-3H2,1H3/t4-,5+,6-,7+/m1/s1
InChIKeyTUUZZRNQKSTHBQ-UCROKIRRSA-N
MW296.99 g/mol
LogP1.76
Rot. Bonds

About (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one

(1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one (PubChem CID 124920538) has the molecular formula C8H11Br2NO and a molecular weight of 296.99 g/mol. Its IUPAC name is (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one
PubChem CID124920538
Molecular FormulaC8H11Br2NO
Molecular Weight296.99 g/mol
Exact Mass294.92
IUPAC Name(1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one
SMILESCN1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@@H]21
InChIInChI=1S/C8H11Br2NO/c1-11-7-3-6(10)5(9)2-4(7)8(11)12/h4-7H,2-3H2,1H3/t4-,5+,6-,7+/m1/s1
InChIKeyTUUZZRNQKSTHBQ-UCROKIRRSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.99
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one with MolForge

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Related Compounds

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CID 71747237
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CID 98162011
(1R,6S)-2,4-dimethyl-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
CID 101042940
2,9-dimethyl-2,9-diazatricyclo[8.4.0.04,7]tetradecane-3,8-dione
CID 167951497
(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 94036979
4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
CID 118943949
(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 98044487
(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11862907
(3aR,5S,6R,7aS)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98120036
2-hydroxy-4-methyl-4-azatricyclo[4.2.1.03,7]nonan-5-one
CID 58264618
5-bromo-1-methylpyrrolidin-2-one
CID 123191216
5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3114403

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one (CID 124920538) is (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one is CN1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@@H]21.
What is the InChIKey of (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one?
The InChIKey is TUUZZRNQKSTHBQ-UCROKIRRSA-N. The full InChI is InChI=1S/C8H11Br2NO/c1-11-7-3-6(10)5(9)2-4(7)8(11)12/h4-7H,2-3H2,1H3/t4-,5+,6-,7+/m1/s1.
What are the key properties of (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one?
(1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one has a molecular weight of 296.99 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 124920538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).