2-diazoethyl acetate

C4H6N2O2 — CID 54217441

IUPAC2-diazoethyl acetate
SMILESCC(=O)OCC=[N+]=[N-]
InChIInChI=1S/C4H6N2O2/c1-4(7)8-3-2-6-5/h2H,3H2,1H3
InChIKeyQAFBDGXIYRHBDO-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.15
Rot. Bonds2

About 2-diazoethyl acetate

2-diazoethyl acetate (PubChem CID 54217441) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-diazoethyl acetate.

Molecular Properties

Compound Name2-diazoethyl acetate
PubChem CID54217441
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name2-diazoethyl acetate
SMILESCC(=O)OCC=[N+]=[N-]
InChIInChI=1S/C4H6N2O2/c1-4(7)8-3-2-6-5/h2H,3H2,1H3
InChIKeyQAFBDGXIYRHBDO-UHFFFAOYSA-N
XLogP-0.15
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
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'}

Analyze 2-diazoethyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl diazoacetate
CID 12192
Butyl diazoacetate
CID 135732
Acetic acid, diazo-, ethyl ester
CID 135542867
2-Diazonio-1-methoxyethen-1-olate
CID 53436957
butyl (2Z)-2-diazoacetate
CID 137282756
2-Methylpropyl diazoacetate
CID 148501
Isopropyl diazoacetate
CID 53809199
Propyl diazoacetate
CID 54007277
Ethyl 3-diazopropanoate
CID 12225878
Ethyl glyoxylate hydrazone
CID 86202640
Ethyl 2-deuterio-2-diazoacetate
CID 137294132
3-Azidopropyl 2-diazoacetate
CID 386736

Frequently Asked Questions

What is the IUPAC name of 2-diazoethyl acetate?
The IUPAC name of 2-diazoethyl acetate (CID 54217441) is 2-diazoethyl acetate.
What is the SMILES notation for 2-diazoethyl acetate?
The canonical SMILES for 2-diazoethyl acetate is CC(=O)OCC=[N+]=[N-].
What is the InChIKey of 2-diazoethyl acetate?
The InChIKey is QAFBDGXIYRHBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c1-4(7)8-3-2-6-5/h2H,3H2,1H3.
What are the key properties of 2-diazoethyl acetate?
2-diazoethyl acetate has a molecular weight of 114.10 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazoethyl acetate is sourced from PubChem (CID 54217441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).