ethyl (E)-3-azido-2-cyanobut-2-enoate

C7H8N4O2 — CID 134876044

IUPACethyl (E)-3-azido-2-cyanobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\C)N=[N+]=[N-]
InChIInChI=1S/C7H8N4O2/c1-3-13-7(12)6(4-8)5(2)10-11-9/h3H2,1-2H3/b6-5+
InChIKeyZXCFVAVKBHJNBY-AATRIKPKSA-N
MW180.17 g/mol
LogP1.66
Rot. Bonds3

About ethyl (E)-3-azido-2-cyanobut-2-enoate

ethyl (E)-3-azido-2-cyanobut-2-enoate (PubChem CID 134876044) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is ethyl (E)-3-azido-2-cyanobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-azido-2-cyanobut-2-enoate
PubChem CID134876044
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Nameethyl (E)-3-azido-2-cyanobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\C)N=[N+]=[N-]
InChIInChI=1S/C7H8N4O2/c1-3-13-7(12)6(4-8)5(2)10-11-9/h3H2,1-2H3/b6-5+
InChIKeyZXCFVAVKBHJNBY-AATRIKPKSA-N
XLogP1.66
TPSA98.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
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2-methylpropyl 2-cyano-3-ethoxybut-2-enoate
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ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate
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(Z)-3-ethoxy-2-propanoylpent-2-enenitrile
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-azido-2-cyanobut-2-enoate?
The IUPAC name of ethyl (E)-3-azido-2-cyanobut-2-enoate (CID 134876044) is ethyl (E)-3-azido-2-cyanobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-azido-2-cyanobut-2-enoate?
The canonical SMILES for ethyl (E)-3-azido-2-cyanobut-2-enoate is CCOC(=O)/C(C#N)=C(\C)N=[N+]=[N-].
What is the InChIKey of ethyl (E)-3-azido-2-cyanobut-2-enoate?
The InChIKey is ZXCFVAVKBHJNBY-AATRIKPKSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-3-13-7(12)6(4-8)5(2)10-11-9/h3H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-3-azido-2-cyanobut-2-enoate?
ethyl (E)-3-azido-2-cyanobut-2-enoate has a molecular weight of 180.17 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-azido-2-cyanobut-2-enoate is sourced from PubChem (CID 134876044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).