1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one

C11H15Br2NO2 — CID 143195940

IUPAC1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
SMILESCCC(=O)C1[C@@H]2[C@H](CN1C(=O)CC)C2(Br)Br
InChIInChI=1S/C11H15Br2NO2/c1-3-7(15)10-9-6(11(9,12)13)5-14(10)8(16)4-2/h6,9-10H,3-5H2,1-2H3/t6-,9-,10?/m0/s1
InChIKeyXSHLWGCNMXIRIV-DYFXTIRLSA-N
MW353.05 g/mol
LogP2.32
Rot. Bonds3

About 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one

1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one (PubChem CID 143195940) has the molecular formula C11H15Br2NO2 and a molecular weight of 353.05 g/mol. Its IUPAC name is 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
PubChem CID143195940
Molecular FormulaC11H15Br2NO2
Molecular Weight353.05 g/mol
Exact Mass350.95
IUPAC Name1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
SMILESCCC(=O)C1[C@@H]2[C@H](CN1C(=O)CC)C2(Br)Br
InChIInChI=1S/C11H15Br2NO2/c1-3-7(15)10-9-6(11(9,12)13)5-14(10)8(16)4-2/h6,9-10H,3-5H2,1-2H3/t6-,9-,10?/m0/s1
InChIKeyXSHLWGCNMXIRIV-DYFXTIRLSA-N
XLogP2.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.05
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
CID 143104827
1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 167481102
1-(2-ethyl-4-phosphanylpyrrolidin-1-yl)propan-1-one
CID 143214130
1-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one
CID 134571880
1-[2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 20648609
1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one
CID 131185931
4-bromo-3-propanoyl-1,3-oxazolidin-2-one
CID 91603968
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-(1-ethyl-3,4-dimethylpyrrolidin-2-yl)propan-1-one
CID 89360655
1-[2-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 170768335
[(2S,5R)-4-(cyclopropanecarbonyl)-2,5-diethylpiperazin-1-yl]-cyclopropylmethanone
CID 95774523
1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
The IUPAC name of 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one (CID 143195940) is 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one is CCC(=O)C1[C@@H]2[C@H](CN1C(=O)CC)C2(Br)Br.
What is the InChIKey of 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
The InChIKey is XSHLWGCNMXIRIV-DYFXTIRLSA-N. The full InChI is InChI=1S/C11H15Br2NO2/c1-3-7(15)10-9-6(11(9,12)13)5-14(10)8(16)4-2/h6,9-10H,3-5H2,1-2H3/t6-,9-,10?/m0/s1.
What are the key properties of 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one has a molecular weight of 353.05 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one is sourced from PubChem (CID 143195940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).