4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

C18H18N3O6- — CID 6898631

IUPAC4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N/NC(=O)COc2cc(C)ccc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H19N3O6/c1-11-4-5-12(2)15(6-11)27-10-17(22)20-19-9-13-7-14(21(24)25)18(23)16(8-13)26-3/h4-9,23H,10H2,1-3H3,(H,20,22)/p-1/b19-9+
InChIKeyYMENVKPMDCMZGI-DJKKODMXSA-M
MW372.36 g/mol
LogP1.82
Rot. Bonds7

About 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 6898631) has the molecular formula C18H18N3O6- and a molecular weight of 372.36 g/mol. Its IUPAC name is 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID6898631
Molecular FormulaC18H18N3O6-
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC Name4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N/NC(=O)COc2cc(C)ccc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H19N3O6/c1-11-4-5-12(2)15(6-11)27-10-17(22)20-19-9-13-7-14(21(24)25)18(23)16(8-13)26-3/h4-9,23H,10H2,1-3H3,(H,20,22)/p-1/b19-9+
InChIKeyYMENVKPMDCMZGI-DJKKODMXSA-M
XLogP1.82
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.82
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

N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 9315979
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6898857
N-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 41301188
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 8519000
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7338908
2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 3899289
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
2-(2-nitrophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5457712
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 19182437
2-(2,4-dimethylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135884298

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (CID 6898631) is 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=N/NC(=O)COc2cc(C)ccc2C)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is YMENVKPMDCMZGI-DJKKODMXSA-M. The full InChI is InChI=1S/C18H19N3O6/c1-11-4-5-12(2)15(6-11)27-10-17(22)20-19-9-13-7-14(21(24)25)18(23)16(8-13)26-3/h4-9,23H,10H2,1-3H3,(H,20,22)/p-1/b19-9+.
What are the key properties of 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 372.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 6898631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).