2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone

C11H16N2O3 — CID 137153676

IUPAC2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone
SMILESCC1OCC2(CCC(C(=O)C=[N+]=[N-])C2)CO1
InChIInChI=1S/C11H16N2O3/c1-8-15-6-11(7-16-8)3-2-9(4-11)10(14)5-13-12/h5,8-9H,2-4,6-7H2,1H3
InChIKeyBRPVTPZYPATKRB-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.04
Rot. Bonds2

About 2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone

2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone (PubChem CID 137153676) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone.

Molecular Properties

Compound Name2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone
PubChem CID137153676
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone
SMILESCC1OCC2(CCC(C(=O)C=[N+]=[N-])C2)CO1
InChIInChI=1S/C11H16N2O3/c1-8-15-6-11(7-16-8)3-2-9(4-11)10(14)5-13-12/h5,8-9H,2-4,6-7H2,1H3
InChIKeyBRPVTPZYPATKRB-UHFFFAOYSA-N
XLogP1.04
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.04
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-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone?
The IUPAC name of 2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone (CID 137153676) is 2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone.
What is the SMILES notation for 2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone?
The canonical SMILES for 2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone is CC1OCC2(CCC(C(=O)C=[N+]=[N-])C2)CO1.
What is the InChIKey of 2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone?
The InChIKey is BRPVTPZYPATKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-15-6-11(7-16-8)3-2-9(4-11)10(14)5-13-12/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone?
2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone has a molecular weight of 224.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-(8-methyl-7,9-dioxaspiro[4.5]decan-3-yl)ethanone is sourced from PubChem (CID 137153676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).