1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane

C12H19Cl2NO2 — CID 143104827

IUPAC1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
SMILESCC.CCC(=O)N1C[C@H]2[C@@H](C1C(C)=O)C2(Cl)Cl
InChIInChI=1S/C10H13Cl2NO2.C2H6/c1-3-7(15)13-4-6-8(10(6,11)12)9(13)5(2)14;1-2/h6,8-9H,3-4H2,1-2H3;1-2H3/t6-,8-,9?;/m0./s1
InChIKeyJCPHPBUEHGTQFQ-JHJDJNCLSA-N
MW280.19 g/mol
LogP2.64
Rot. Bonds2

About 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane

1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane (PubChem CID 143104827) has the molecular formula C12H19Cl2NO2 and a molecular weight of 280.19 g/mol. Its IUPAC name is 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane.

Molecular Properties

Compound Name1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
PubChem CID143104827
Molecular FormulaC12H19Cl2NO2
Molecular Weight280.19 g/mol
Exact Mass279.08
IUPAC Name1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
SMILESCC.CCC(=O)N1C[C@H]2[C@@H](C1C(C)=O)C2(Cl)Cl
InChIInChI=1S/C10H13Cl2NO2.C2H6/c1-3-7(15)13-4-6-8(10(6,11)12)9(13)5(2)14;1-2/h6,8-9H,3-4H2,1-2H3;1-2H3/t6-,8-,9?;/m0./s1
InChIKeyJCPHPBUEHGTQFQ-JHJDJNCLSA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,5R)-6,6-dibromo-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
CID 143195940
1-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one
CID 134571880
1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 167481102
tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid
CID 90964926
1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone
CID 70333107
(5S)-5-acetyl-1-propanoylpyrrolidin-3-one
CID 142269087
(2S)-4,4-difluoro-1-propanoylpyrrolidine-2-carboxamide
CID 162587125
1-(2-acetyl-5-methylpyrrolidin-1-yl)propan-1-one;ethane
CID 142269040
(2S,3S)-3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 130192166
3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 102775238
1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674
1-(2-ethyl-4-phosphanylpyrrolidin-1-yl)propan-1-one
CID 143214130

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane?
The IUPAC name of 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane (CID 143104827) is 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane.
What is the SMILES notation for 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane?
The canonical SMILES for 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane is CC.CCC(=O)N1C[C@H]2[C@@H](C1C(C)=O)C2(Cl)Cl.
What is the InChIKey of 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane?
The InChIKey is JCPHPBUEHGTQFQ-JHJDJNCLSA-N. The full InChI is InChI=1S/C10H13Cl2NO2.C2H6/c1-3-7(15)13-4-6-8(10(6,11)12)9(13)5(2)14;1-2/h6,8-9H,3-4H2,1-2H3;1-2H3/t6-,8-,9?;/m0./s1.
What are the key properties of 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane?
1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane has a molecular weight of 280.19 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane is sourced from PubChem (CID 143104827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).