ethanol;ethyl 2-diazoacetate

C6H12N2O3 — CID 161468576

IUPACethanol;ethyl 2-diazoacetate
SMILESCCO.CCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C4H6N2O2.C2H6O/c1-2-8-4(7)3-6-5;1-2-3/h3H,2H2,1H3;3H,2H2,1H3
InChIKeyWCTNUCFMTCKIMD-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.15
Rot. Bonds2

About ethanol;ethyl 2-diazoacetate

ethanol;ethyl 2-diazoacetate (PubChem CID 161468576) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is ethanol;ethyl 2-diazoacetate.

Molecular Properties

Compound Nameethanol;ethyl 2-diazoacetate
PubChem CID161468576
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Nameethanol;ethyl 2-diazoacetate
SMILESCCO.CCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C4H6N2O2.C2H6O/c1-2-8-4(7)3-6-5;1-2-3/h3H,2H2,1H3;3H,2H2,1H3
InChIKeyWCTNUCFMTCKIMD-UHFFFAOYSA-N
XLogP-0.15
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
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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Related Compounds

2-(2-diazoacetyl)oxyethyl 2-diazoacetate
CID 102499938
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethanol;ethyl 2-oxoacetate
CID 160797373
2,2,2-trichloroethyl 2-diazoacetate
CID 71400363
[(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate
CID 101372875
2-trimethylsilylethyl 2-diazoacetate
CID 123321469
2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide
CID 71436825
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
but-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate
CID 158869453
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
2-(2-aminooxyethoxy)ethyl 2-diazoacetate
CID 102015965
ethyl (E)-3-azidoprop-2-enoate
CID 6138796

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 2-diazoacetate?
The IUPAC name of ethanol;ethyl 2-diazoacetate (CID 161468576) is ethanol;ethyl 2-diazoacetate.
What is the SMILES notation for ethanol;ethyl 2-diazoacetate?
The canonical SMILES for ethanol;ethyl 2-diazoacetate is CCO.CCOC(=O)C=[N+]=[N-].
What is the InChIKey of ethanol;ethyl 2-diazoacetate?
The InChIKey is WCTNUCFMTCKIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2.C2H6O/c1-2-8-4(7)3-6-5;1-2-3/h3H,2H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;ethyl 2-diazoacetate?
ethanol;ethyl 2-diazoacetate has a molecular weight of 160.17 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 2-diazoacetate is sourced from PubChem (CID 161468576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).