diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate

C15H17N3O7 — CID 135698671

IUPACdiethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
SMILESCCOC(=O)C/C(O)=C(/N=N/c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C15H17N3O7/c1-3-24-13(20)9-12(19)14(15(21)25-4-2)17-16-10-5-7-11(8-6-10)18(22)23/h5-8,19H,3-4,9H2,1-2H3/b14-12-,17-16+
InChIKeyBQZWXYBVAHHRMD-BJJUBUTDSA-N
MW351.32 g/mol
LogP2.96
Rot. Bonds8

About diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate

diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate (PubChem CID 135698671) has the molecular formula C15H17N3O7 and a molecular weight of 351.32 g/mol. Its IUPAC name is diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
PubChem CID135698671
Molecular FormulaC15H17N3O7
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Namediethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
SMILESCCOC(=O)C/C(O)=C(/N=N/c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C15H17N3O7/c1-3-24-13(20)9-12(19)14(15(21)25-4-2)17-16-10-5-7-11(8-6-10)18(22)23/h5-8,19H,3-4,9H2,1-2H3/b14-12-,17-16+
InChIKeyBQZWXYBVAHHRMD-BJJUBUTDSA-N
XLogP2.96
TPSA140.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate?
The IUPAC name of diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate (CID 135698671) is diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate.
What is the SMILES notation for diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate?
The canonical SMILES for diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate is CCOC(=O)C/C(O)=C(/N=N/c1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate?
The InChIKey is BQZWXYBVAHHRMD-BJJUBUTDSA-N. The full InChI is InChI=1S/C15H17N3O7/c1-3-24-13(20)9-12(19)14(15(21)25-4-2)17-16-10-5-7-11(8-6-10)18(22)23/h5-8,19H,3-4,9H2,1-2H3/b14-12-,17-16+.
What are the key properties of diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate?
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate has a molecular weight of 351.32 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate is sourced from PubChem (CID 135698671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).