3-diazo-4-methyloxolan-2-one

C5H6N2O2 — CID 119096395

IUPAC3-diazo-4-methyloxolan-2-one
SMILESCC1COC(=O)C1=[N+]=[N-]
InChIInChI=1S/C5H6N2O2/c1-3-2-9-5(8)4(3)7-6/h3H,2H2,1H3
InChIKeyUOYNRTIAVTZKPZ-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.15
Rot. Bonds

About 3-diazo-4-methyloxolan-2-one

3-diazo-4-methyloxolan-2-one (PubChem CID 119096395) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-diazo-4-methyloxolan-2-one.

Molecular Properties

Compound Name3-diazo-4-methyloxolan-2-one
PubChem CID119096395
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name3-diazo-4-methyloxolan-2-one
SMILESCC1COC(=O)C1=[N+]=[N-]
InChIInChI=1S/C5H6N2O2/c1-3-2-9-5(8)4(3)7-6/h3H,2H2,1H3
InChIKeyUOYNRTIAVTZKPZ-UHFFFAOYSA-N
XLogP-0.15
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-Diazonio-1-methoxy-3-methylbut-1-en-1-olate
CID 71373020
3-diazodihydrofuran-2(3H)-one
CID 12208388
Ethyl 2-diazo-3-methylbutanoate
CID 72814713
2-Methylpropyl 2-diazobutanoate
CID 102009439
4-Diazo-tetrahydrofuran-2-one
CID 129740653
4-Imino-3-methyloxolan-2-one
CID 123508374
(3E)-3-diazooxolan-2-one
CID 136100124
Ethane;3-imino-4-methyloxolan-2-one
CID 144537963
Methyl 4-methyl-3,4-dihydropyrazol-3-ide-5-carboxylate;tungsten(2+)
CID 20718569
3-Diazo-4,4-dimethyloxolan-2-one
CID 21577648
(3Z)-3-methoxyimino-4-methyloxolan-2-one
CID 133619354
(3Z)-4-methyl-3-(2-methylpropoxyimino)oxolan-2-one
CID 133667626

Frequently Asked Questions

What is the IUPAC name of 3-diazo-4-methyloxolan-2-one?
The IUPAC name of 3-diazo-4-methyloxolan-2-one (CID 119096395) is 3-diazo-4-methyloxolan-2-one.
What is the SMILES notation for 3-diazo-4-methyloxolan-2-one?
The canonical SMILES for 3-diazo-4-methyloxolan-2-one is CC1COC(=O)C1=[N+]=[N-].
What is the InChIKey of 3-diazo-4-methyloxolan-2-one?
The InChIKey is UOYNRTIAVTZKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-3-2-9-5(8)4(3)7-6/h3H,2H2,1H3.
What are the key properties of 3-diazo-4-methyloxolan-2-one?
3-diazo-4-methyloxolan-2-one has a molecular weight of 126.11 g/mol, XLogP of -0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-4-methyloxolan-2-one is sourced from PubChem (CID 119096395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).