2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate

C14H18N3O6- — CID 7341344

IUPAC2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)OC(C)(C)C)c1[O-]
InChIInChI=1S/C14H19N3O6/c1-5-22-11-7-10(17(20)21)6-9(12(11)18)8-15-16-13(19)23-14(2,3)4/h6-8,18H,5H2,1-4H3,(H,16,19)/p-1/b15-8-
InChIKeyYGEIVTLAGUBVQE-NVNXTCNLSA-M
MW324.31 g/mol
LogP1.93
Rot. Bonds5

About 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate

2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 7341344) has the molecular formula C14H18N3O6- and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate
PubChem CID7341344
Molecular FormulaC14H18N3O6-
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)OC(C)(C)C)c1[O-]
InChIInChI=1S/C14H19N3O6/c1-5-22-11-7-10(17(20)21)6-9(12(11)18)8-15-16-13(19)23-14(2,3)4/h6-8,18H,5H2,1-4H3,(H,16,19)/p-1/b15-8-
InChIKeyYGEIVTLAGUBVQE-NVNXTCNLSA-M
XLogP1.93
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.93
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

2-ethoxy-6-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 135554747
2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate
CID 7368890
2-ethoxy-6-[(Z)-[(2-fluorobenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 7308981
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 135578890
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135562392
tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883311
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135643043
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate (CID 7341344) is 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate is CCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)OC(C)(C)C)c1[O-].
What is the InChIKey of 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is YGEIVTLAGUBVQE-NVNXTCNLSA-M. The full InChI is InChI=1S/C14H19N3O6/c1-5-22-11-7-10(17(20)21)6-9(12(11)18)8-15-16-13(19)23-14(2,3)4/h6-8,18H,5H2,1-4H3,(H,16,19)/p-1/b15-8-.
What are the key properties of 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate?
2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 324.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 7341344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).