5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one

C5H9N3O — CID 11789256

IUPAC5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])CN=[N+]=[N-]
InChIInChI=1S/C5H9N3O/c1-5(9)3-2-4-7-8-6/h2-4H2,1H3/i1D3,2D2,3D2
InChIKeyDKVGVVHAWZMYAR-NCKGIQLSSA-N
MW134.19 g/mol
LogP1.67
Rot. Bonds5

About 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one

5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one (PubChem CID 11789256) has the molecular formula C5H9N3O and a molecular weight of 134.19 g/mol. Its IUPAC name is 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one.

Molecular Properties

Compound Name5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one
PubChem CID11789256
Molecular FormulaC5H9N3O
Molecular Weight134.19 g/mol
Exact Mass134.12
IUPAC Name5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])CN=[N+]=[N-]
InChIInChI=1S/C5H9N3O/c1-5(9)3-2-4-7-8-6/h2-4H2,1H3/i1D3,2D2,3D2
InChIKeyDKVGVVHAWZMYAR-NCKGIQLSSA-N
XLogP1.67
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one?
The IUPAC name of 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one (CID 11789256) is 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one.
What is the SMILES notation for 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one?
The canonical SMILES for 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one is [2H]C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])CN=[N+]=[N-].
What is the InChIKey of 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one?
The InChIKey is DKVGVVHAWZMYAR-NCKGIQLSSA-N. The full InChI is InChI=1S/C5H9N3O/c1-5(9)3-2-4-7-8-6/h2-4H2,1H3/i1D3,2D2,3D2.
What are the key properties of 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one?
5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one has a molecular weight of 134.19 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-1,1,1,3,3,4,4-heptadeuteriopentan-2-one is sourced from PubChem (CID 11789256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).