ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate

C11H18N2O4 — CID 73121178

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O4/c1-6-16-9(14)7-8(2)12-13-10(15)17-11(3,4)5/h7H,6H2,1-5H3/b8-7?,13-12+
InChIKeyLJINDRPIFHNJMS-PVZWLAHZSA-N
MW242.27 g/mol
LogP2.84
Rot. Bonds3

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate (PubChem CID 73121178) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
PubChem CID73121178
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O4/c1-6-16-9(14)7-8(2)12-13-10(15)17-11(3,4)5/h7H,6H2,1-5H3/b8-7?,13-12+
InChIKeyLJINDRPIFHNJMS-PVZWLAHZSA-N
XLogP2.84
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 11831594
propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 15419653
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl 3-hydroxybut-2-enoate
CID 54692957
tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate
CID 12003021
methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate
CID 11019571
ethyl 5-hydroxy-3,5-dimethylhex-2-enoate
CID 71444373
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
ethyl 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
ethyl 3,6,6-trimethyl-5-oxohept-2-enoate
CID 71412333

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate (CID 73121178) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate is CCOC(=O)C=C(C)/N=N/C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The InChIKey is LJINDRPIFHNJMS-PVZWLAHZSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-6-16-9(14)7-8(2)12-13-10(15)17-11(3,4)5/h7H,6H2,1-5H3/b8-7?,13-12+.
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate is sourced from PubChem (CID 73121178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).