ethyl (E)-3-azidoprop-2-enoate

C5H7N3O2 — CID 6138796

IUPACethyl (E)-3-azidoprop-2-enoate
SMILESCCOC(=O)/C=C/N=[N+]=[N-]
InChIInChI=1S/C5H7N3O2/c1-2-10-5(9)3-4-7-8-6/h3-4H,2H2,1H3/b4-3+
InChIKeyTVHAQPLDXOTSQI-ONEGZZNKSA-N
MW141.13 g/mol
LogP1.37
Rot. Bonds3

About ethyl (E)-3-azidoprop-2-enoate

ethyl (E)-3-azidoprop-2-enoate (PubChem CID 6138796) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is ethyl (E)-3-azidoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-azidoprop-2-enoate
PubChem CID6138796
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Nameethyl (E)-3-azidoprop-2-enoate
SMILESCCOC(=O)/C=C/N=[N+]=[N-]
InChIInChI=1S/C5H7N3O2/c1-2-10-5(9)3-4-7-8-6/h3-4H,2H2,1H3/b4-3+
InChIKeyTVHAQPLDXOTSQI-ONEGZZNKSA-N
XLogP1.37
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
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CID 10922203
ethyl (Z)-pent-2-enoate
CID 11332473
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
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CID 158661687
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CID 88817268
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CID 161468576

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-azidoprop-2-enoate?
The IUPAC name of ethyl (E)-3-azidoprop-2-enoate (CID 6138796) is ethyl (E)-3-azidoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-azidoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-azidoprop-2-enoate is CCOC(=O)/C=C/N=[N+]=[N-].
What is the InChIKey of ethyl (E)-3-azidoprop-2-enoate?
The InChIKey is TVHAQPLDXOTSQI-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-2-10-5(9)3-4-7-8-6/h3-4H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-azidoprop-2-enoate?
ethyl (E)-3-azidoprop-2-enoate has a molecular weight of 141.13 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-azidoprop-2-enoate is sourced from PubChem (CID 6138796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).