[(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone

C13H13Br2NO — CID 11864269

IUPAC[(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2C[C@H](Br)[C@@H]1[C@@H]2Br
InChIInChI=1S/C13H13Br2NO/c14-10-6-9-7-16(12(10)11(9)15)13(17)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11-,12-/m1/s1
InChIKeyDKFDXPLRTDNFPL-WRWGMCAJSA-N
MW359.06 g/mol
LogP3.06
Rot. Bonds1

About [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone

[(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone (PubChem CID 11864269) has the molecular formula C13H13Br2NO and a molecular weight of 359.06 g/mol. Its IUPAC name is [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
PubChem CID11864269
Molecular FormulaC13H13Br2NO
Molecular Weight359.06 g/mol
Exact Mass356.94
IUPAC Name[(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2C[C@H](Br)[C@@H]1[C@@H]2Br
InChIInChI=1S/C13H13Br2NO/c14-10-6-9-7-16(12(10)11(9)15)13(17)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11-,12-/m1/s1
InChIKeyDKFDXPLRTDNFPL-WRWGMCAJSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.06
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S,5R)-4-hydroxy-2,5-dimethylpiperidin-1-yl]-phenylmethanone
CID 7329928
2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone
CID 15154157
4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid
CID 44783605
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 122163617
(2R,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 124508175
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
CID 67585792
[(2S)-2-(aminomethyl)-2,5-dihydropyrrol-1-yl]-phenylmethanone
CID 68890298

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
The IUPAC name of [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone (CID 11864269) is [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone.
What is the SMILES notation for [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
The canonical SMILES for [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H]2C[C@H](Br)[C@@H]1[C@@H]2Br.
What is the InChIKey of [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
The InChIKey is DKFDXPLRTDNFPL-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H13Br2NO/c14-10-6-9-7-16(12(10)11(9)15)13(17)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
[(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone has a molecular weight of 359.06 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone is sourced from PubChem (CID 11864269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).