4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate

C11H12N3O6- — CID 6894052

IUPAC4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCCOC(=O)N/N=C/c1cc(OC)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6/c1-3-20-11(16)13-12-6-7-4-8(14(17)18)10(15)9(5-7)19-2/h4-6,15H,3H2,1-2H3,(H,13,16)/p-1/b12-6+
InChIKeyGKJLLZVHSDUWFP-WUXMJOGZSA-M
MW282.23 g/mol
LogP0.76
Rot. Bonds5

About 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate

4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate (PubChem CID 6894052) has the molecular formula C11H12N3O6- and a molecular weight of 282.23 g/mol. Its IUPAC name is 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
PubChem CID6894052
Molecular FormulaC11H12N3O6-
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCCOC(=O)N/N=C/c1cc(OC)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6/c1-3-20-11(16)13-12-6-7-4-8(14(17)18)10(15)9(5-7)19-2/h4-6,15H,3H2,1-2H3,(H,13,16)/p-1/b12-6+
InChIKeyGKJLLZVHSDUWFP-WUXMJOGZSA-M
XLogP0.76
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7338908
4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 8897093
4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6898631
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7030237
4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7930368
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7933877
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 6908536
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
4-[(Z)-[[6-(hydroxymethyl)pyridine-3-carbonyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6938592
ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate
CID 2643044

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate (CID 6894052) is 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate is CCOC(=O)N/N=C/c1cc(OC)c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is GKJLLZVHSDUWFP-WUXMJOGZSA-M. The full InChI is InChI=1S/C11H13N3O6/c1-3-20-11(16)13-12-6-7-4-8(14(17)18)10(15)9(5-7)19-2/h4-6,15H,3H2,1-2H3,(H,13,16)/p-1/b12-6+.
What are the key properties of 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 282.23 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 6894052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).