1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one

C9H16N4O — CID 121200427

IUPAC1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)N1CC(N=[N+]=[N-])C1
InChIInChI=1S/C9H16N4O/c1-3-7(2)4-9(14)13-5-8(6-13)11-12-10/h7-8H,3-6H2,1-2H3
InChIKeyOTXXFKQIPRRTSL-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.94
Rot. Bonds4

About 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one

1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one (PubChem CID 121200427) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one
PubChem CID121200427
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)N1CC(N=[N+]=[N-])C1
InChIInChI=1S/C9H16N4O/c1-3-7(2)4-9(14)13-5-8(6-13)11-12-10/h7-8H,3-6H2,1-2H3
InChIKeyOTXXFKQIPRRTSL-UHFFFAOYSA-N
XLogP1.94
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one?
The IUPAC name of 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one (CID 121200427) is 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one?
The canonical SMILES for 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one is CCC(C)CC(=O)N1CC(N=[N+]=[N-])C1.
What is the InChIKey of 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one?
The InChIKey is OTXXFKQIPRRTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-3-7(2)4-9(14)13-5-8(6-13)11-12-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one?
1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidoazetidin-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 121200427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).