prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate

C8H11N3O3 — CID 101481586

IUPACprop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate
SMILESC=CCOC(=O)/C=C(C)/N=N/C(N)=O
InChIInChI=1S/C8H11N3O3/c1-3-4-14-7(12)5-6(2)10-11-8(9)13/h3,5H,1,4H2,2H3,(H2,9,13)/b6-5+,11-10+
InChIKeyONYFYGDBAUIUGJ-RINXSNKBSA-N
MW197.19 g/mol
LogP1.15
Rot. Bonds4

About prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate

prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate (PubChem CID 101481586) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate
PubChem CID101481586
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Nameprop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate
SMILESC=CCOC(=O)/C=C(C)/N=N/C(N)=O
InChIInChI=1S/C8H11N3O3/c1-3-4-14-7(12)5-6(2)10-11-8(9)13/h3,5H,1,4H2,2H3,(H2,9,13)/b6-5+,11-10+
InChIKeyONYFYGDBAUIUGJ-RINXSNKBSA-N
XLogP1.15
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3,4,4-trimethylpent-2-enoate
CID 123572004
prop-2-enyl (Z)-3-acetyloxybut-2-enoate
CID 20836239
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
bis(prop-2-enyl) (Z)-2-hydroxybut-2-enedioate
CID 134117431
methane;prop-2-enyl prop-2-enoate
CID 87568259
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 73121178
ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 11831594
4-prop-2-enoxypent-3-en-2-one
CID 71367685
2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
CID 87208594
prop-2-enyl 2-aminopropanoate
CID 91515395

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate (CID 101481586) is prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate is C=CCOC(=O)/C=C(C)/N=N/C(N)=O.
What is the InChIKey of prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate?
The InChIKey is ONYFYGDBAUIUGJ-RINXSNKBSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-3-4-14-7(12)5-6(2)10-11-8(9)13/h3,5H,1,4H2,2H3,(H2,9,13)/b6-5+,11-10+.
What are the key properties of prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate?
prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate has a molecular weight of 197.19 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-(carbamoyldiazenyl)but-2-enoate is sourced from PubChem (CID 101481586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).