diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate

C14H17N3O7 — CID 2739559

IUPACdiethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
SMILESCCOC(=O)C(=NNc1ccc(OC)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C14H17N3O7/c1-4-23-13(18)12(14(19)24-5-2)16-15-10-7-6-9(22-3)8-11(10)17(20)21/h6-8,15H,4-5H2,1-3H3
InChIKeyLLQGUWNHKKXALR-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.50
Rot. Bonds8

About diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate

diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate (PubChem CID 2739559) has the molecular formula C14H17N3O7 and a molecular weight of 339.30 g/mol. Its IUPAC name is diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
PubChem CID2739559
Molecular FormulaC14H17N3O7
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC Namediethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
SMILESCCOC(=O)C(=NNc1ccc(OC)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C14H17N3O7/c1-4-23-13(18)12(14(19)24-5-2)16-15-10-7-6-9(22-3)8-11(10)17(20)21/h6-8,15H,4-5H2,1-3H3
InChIKeyLLQGUWNHKKXALR-UHFFFAOYSA-N
XLogP1.50
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 72526048
ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 59136011
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate
CID 118341164
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
CID 6516323
2-amino-N-(4-methoxy-2-nitrophenyl)-2-methylpentanamide
CID 60848957
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
2-[(4-ethoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340530
ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4939886

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate?
The IUPAC name of diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate (CID 2739559) is diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate?
The canonical SMILES for diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate is CCOC(=O)C(=NNc1ccc(OC)cc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate?
The InChIKey is LLQGUWNHKKXALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O7/c1-4-23-13(18)12(14(19)24-5-2)16-15-10-7-6-9(22-3)8-11(10)17(20)21/h6-8,15H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate?
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate has a molecular weight of 339.30 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate is sourced from PubChem (CID 2739559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).