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

C12H20N2O4 — CID 15419653

IUPACpropan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
SMILESCC(=C\C(=O)OC(C)C)/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-8(2)17-10(15)7-9(3)13-14-11(16)18-12(4,5)6/h7-8H,1-6H3/b9-7+,14-13+
InChIKeyLKKICOZAXCPEIE-ZEOGUJRDSA-N
MW256.30 g/mol
LogP3.23
Rot. Bonds3

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

propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate (PubChem CID 15419653) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
PubChem CID15419653
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namepropan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
SMILESCC(=C\C(=O)OC(C)C)/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-8(2)17-10(15)7-9(3)13-14-11(16)18-12(4,5)6/h7-8H,1-6H3/b9-7+,14-13+
InChIKeyLKKICOZAXCPEIE-ZEOGUJRDSA-N
XLogP3.23
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate (CID 15419653) is propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate is CC(=C\C(=O)OC(C)C)/N=N/C(=O)OC(C)(C)C.
What is the InChIKey of propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The InChIKey is LKKICOZAXCPEIE-ZEOGUJRDSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(2)17-10(15)7-9(3)13-14-11(16)18-12(4,5)6/h7-8H,1-6H3/b9-7+,14-13+.
What are the key properties of propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate is sourced from PubChem (CID 15419653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).