methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate

C9H14N2O4 — CID 102575552

IUPACmethyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate
SMILESCCOC(=O)/N=N/C(=C/C(=O)OC)CC
InChIInChI=1S/C9H14N2O4/c1-4-7(6-8(12)14-3)10-11-9(13)15-5-2/h6H,4-5H2,1-3H3/b7-6+,11-10+
InChIKeyCNXUJPMJCMDXKJ-MVQNEBOGSA-N
MW214.22 g/mol
LogP2.06
Rot. Bonds4

About methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate

methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate (PubChem CID 102575552) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate
PubChem CID102575552
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Namemethyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate
SMILESCCOC(=O)/N=N/C(=C/C(=O)OC)CC
InChIInChI=1S/C9H14N2O4/c1-4-7(6-8(12)14-3)10-11-9(13)15-5-2/h6H,4-5H2,1-3H3/b7-6+,11-10+
InChIKeyCNXUJPMJCMDXKJ-MVQNEBOGSA-N
XLogP2.06
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.06
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 (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
potassium;ethyl N-ethoxycarbonyliminocarbamate;bromide
CID 173295578
methyl 2-ethoxycarbonyliminoacetate;hydrochloride
CID 88802258
methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate
CID 177441925
ethyl N-carbamoyliminocarbamate
CID 158260116
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate
CID 10586439
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
CID 152581137
CID 152581137
2-methylpropyl N-ethoxycarbonyliminocarbamate
CID 140646450

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate?
The IUPAC name of methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate (CID 102575552) is methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate?
The canonical SMILES for methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate is CCOC(=O)/N=N/C(=C/C(=O)OC)CC.
What is the InChIKey of methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate?
The InChIKey is CNXUJPMJCMDXKJ-MVQNEBOGSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-4-7(6-8(12)14-3)10-11-9(13)15-5-2/h6H,4-5H2,1-3H3/b7-6+,11-10+.
What are the key properties of methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate?
methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate has a molecular weight of 214.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate is sourced from PubChem (CID 102575552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).