prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate

C14H14N4O6 — CID 102293103

IUPACprop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate
SMILESC=CCOC(=O)/C(C)=C(C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O6/c1-4-7-24-14(19)9(2)10(3)15-16-12-6-5-11(17(20)21)8-13(12)18(22)23/h4-6,8H,1,7H2,2-3H3/b10-9+,16-15+
InChIKeyOKBSHCAKYLEMJS-DSIBUQCCSA-N
MW334.29 g/mol
LogP3.61
Rot. Bonds7

About prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate

prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate (PubChem CID 102293103) has the molecular formula C14H14N4O6 and a molecular weight of 334.29 g/mol. Its IUPAC name is prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate
PubChem CID102293103
Molecular FormulaC14H14N4O6
Molecular Weight334.29 g/mol
Exact Mass334.09
IUPAC Nameprop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate
SMILESC=CCOC(=O)/C(C)=C(C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O6/c1-4-7-24-14(19)9(2)10(3)15-16-12-6-5-11(17(20)21)8-13(12)18(22)23/h4-6,8H,1,7H2,2-3H3/b10-9+,16-15+
InChIKeyOKBSHCAKYLEMJS-DSIBUQCCSA-N
XLogP3.61
TPSA137.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate (CID 102293103) is prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate is C=CCOC(=O)/C(C)=C(C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate?
The InChIKey is OKBSHCAKYLEMJS-DSIBUQCCSA-N. The full InChI is InChI=1S/C14H14N4O6/c1-4-7-24-14(19)9(2)10(3)15-16-12-6-5-11(17(20)21)8-13(12)18(22)23/h4-6,8H,1,7H2,2-3H3/b10-9+,16-15+.
What are the key properties of prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate?
prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate has a molecular weight of 334.29 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate is sourced from PubChem (CID 102293103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).