2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone

C10H16N2O3 — CID 85420041

IUPAC2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone
SMILESCCC1(C(=O)C=[N+]=[N-])OC(C)CC(C)O1
InChIInChI=1S/C10H16N2O3/c1-4-10(9(13)6-12-11)14-7(2)5-8(3)15-10/h6-8H,4-5H2,1-3H3
InChIKeyHUQQGXRPVVKHLI-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.18
Rot. Bonds3

About 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone

2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone (PubChem CID 85420041) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone.

Molecular Properties

Compound Name2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone
PubChem CID85420041
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone
SMILESCCC1(C(=O)C=[N+]=[N-])OC(C)CC(C)O1
InChIInChI=1S/C10H16N2O3/c1-4-10(9(13)6-12-11)14-7(2)5-8(3)15-10/h6-8H,4-5H2,1-3H3
InChIKeyHUQQGXRPVVKHLI-UHFFFAOYSA-N
XLogP1.18
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone?
The IUPAC name of 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone (CID 85420041) is 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone.
What is the SMILES notation for 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone?
The canonical SMILES for 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone is CCC1(C(=O)C=[N+]=[N-])OC(C)CC(C)O1.
What is the InChIKey of 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone?
The InChIKey is HUQQGXRPVVKHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-10(9(13)6-12-11)14-7(2)5-8(3)15-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone?
2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone has a molecular weight of 212.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-(2-ethyl-4,6-dimethyl-1,3-dioxan-2-yl)ethanone is sourced from PubChem (CID 85420041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).