ethyl (E)-2-azidohex-2-enoate

C8H13N3O2 — CID 10921174

IUPACethyl (E)-2-azidohex-2-enoate
SMILESCCC/C=C(/N=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C8H13N3O2/c1-3-5-6-7(10-11-9)8(12)13-4-2/h6H,3-5H2,1-2H3/b7-6+
InChIKeyKFLIQEZHQGNQAV-VOTSOKGWSA-N
MW183.21 g/mol
LogP2.54
Rot. Bonds5

About ethyl (E)-2-azidohex-2-enoate

ethyl (E)-2-azidohex-2-enoate (PubChem CID 10921174) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl (E)-2-azidohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-azidohex-2-enoate
PubChem CID10921174
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl (E)-2-azidohex-2-enoate
SMILESCCC/C=C(/N=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C8H13N3O2/c1-3-5-6-7(10-11-9)8(12)13-4-2/h6H,3-5H2,1-2H3/b7-6+
InChIKeyKFLIQEZHQGNQAV-VOTSOKGWSA-N
XLogP2.54
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.54
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

ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
CID 15445354
ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate
CID 13012858
ethyl 2-(benzylideneamino)hex-2-enoate
CID 54050285
ethyl 2-azido-3-(5-fluorofuran-2-yl)prop-2-enoate
CID 59648601
ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate
CID 134868996
ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate
CID 178180592
ethyl 2-carbamoylhex-2-enoate
CID 90691154
ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 86601266
ethyl (Z)-2-azido-3-(1-benzofuran-2-yl)prop-2-enoate
CID 11780154
ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 141488790
ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 130420505

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-azidohex-2-enoate?
The IUPAC name of ethyl (E)-2-azidohex-2-enoate (CID 10921174) is ethyl (E)-2-azidohex-2-enoate.
What is the SMILES notation for ethyl (E)-2-azidohex-2-enoate?
The canonical SMILES for ethyl (E)-2-azidohex-2-enoate is CCC/C=C(/N=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl (E)-2-azidohex-2-enoate?
The InChIKey is KFLIQEZHQGNQAV-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-5-6-7(10-11-9)8(12)13-4-2/h6H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-2-azidohex-2-enoate?
ethyl (E)-2-azidohex-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-azidohex-2-enoate is sourced from PubChem (CID 10921174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).