(E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one

C11H18IN3O — CID 167185712

IUPAC(E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC2C1CN2I
InChIInChI=1S/C11H18IN3O/c1-13(2)6-3-4-11(16)14-7-5-9-10(14)8-15(9)12/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyKWDKMRPCTKFMDJ-ONEGZZNKSA-N
MW335.19 g/mol
LogP0.74
Rot. Bonds3

About (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one

(E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one (PubChem CID 167185712) has the molecular formula C11H18IN3O and a molecular weight of 335.19 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one
PubChem CID167185712
Molecular FormulaC11H18IN3O
Molecular Weight335.19 g/mol
Exact Mass335.05
IUPAC Name(E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC2C1CN2I
InChIInChI=1S/C11H18IN3O/c1-13(2)6-3-4-11(16)14-7-5-9-10(14)8-15(9)12/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyKWDKMRPCTKFMDJ-ONEGZZNKSA-N
XLogP0.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one (CID 167185712) is (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC2C1CN2I.
What is the InChIKey of (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one?
The InChIKey is KWDKMRPCTKFMDJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18IN3O/c1-13(2)6-3-4-11(16)14-7-5-9-10(14)8-15(9)12/h3-4,9-10H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one?
(E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one has a molecular weight of 335.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one is sourced from PubChem (CID 167185712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).