ethyl 2-diazobut-3-enoate

C6H8N2O2 — CID 71362377

IUPACethyl 2-diazobut-3-enoate
SMILESC=CC(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C6H8N2O2/c1-3-5(8-7)6(9)10-4-2/h3H,1,4H2,2H3
InChIKeyDMVDHOFKVPCDPH-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.41
Rot. Bonds3

About ethyl 2-diazobut-3-enoate

ethyl 2-diazobut-3-enoate (PubChem CID 71362377) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is ethyl 2-diazobut-3-enoate.

Molecular Properties

Compound Nameethyl 2-diazobut-3-enoate
PubChem CID71362377
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Nameethyl 2-diazobut-3-enoate
SMILESC=CC(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C6H8N2O2/c1-3-5(8-7)6(9)10-4-2/h3H,1,4H2,2H3
InChIKeyDMVDHOFKVPCDPH-UHFFFAOYSA-N
XLogP0.41
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.41
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'}

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Related Compounds

ethyl 2-ethenylbut-2-enoate
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ethyl prop-2-enoate;hydrochloride
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ethyl prop-2-enoate;hydroiodide
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CID 159370772
CID 159370772
(1-diazo-2-ethoxy-2-oxoethyl)-triethylazanium
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazobut-3-enoate?
The IUPAC name of ethyl 2-diazobut-3-enoate (CID 71362377) is ethyl 2-diazobut-3-enoate.
What is the SMILES notation for ethyl 2-diazobut-3-enoate?
The canonical SMILES for ethyl 2-diazobut-3-enoate is C=CC(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-diazobut-3-enoate?
The InChIKey is DMVDHOFKVPCDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-3-5(8-7)6(9)10-4-2/h3H,1,4H2,2H3.
What are the key properties of ethyl 2-diazobut-3-enoate?
ethyl 2-diazobut-3-enoate has a molecular weight of 140.14 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazobut-3-enoate is sourced from PubChem (CID 71362377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).