2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

C17H16N4O7 — CID 135644095

IUPAC2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(C)c1
InChIInChI=1S/C17H16N4O7/c1-10-3-4-15(11(2)5-10)28-9-16(22)19-18-8-12-6-13(20(24)25)7-14(17(12)23)21(26)27/h3-8,23H,9H2,1-2H3,(H,19,22)/b18-8-
InChIKeyZCRJTNDMMSGCEL-LSCVHKIXSA-N
MW388.34 g/mol
LogP2.35
Rot. Bonds7

About 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (PubChem CID 135644095) has the molecular formula C17H16N4O7 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
PubChem CID135644095
Molecular FormulaC17H16N4O7
Molecular Weight388.34 g/mol
Exact Mass388.10
IUPAC Name2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(C)c1
InChIInChI=1S/C17H16N4O7/c1-10-3-4-15(11(2)5-10)28-9-16(22)19-18-8-12-6-13(20(24)25)7-14(17(12)23)21(26)27/h3-8,23H,9H2,1-2H3,(H,19,22)/b18-8-
InChIKeyZCRJTNDMMSGCEL-LSCVHKIXSA-N
XLogP2.35
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 135644079
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518
N-[(E)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590024
2-(2-cyanophenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135419880
2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 3097879
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7027645
2-(2,4-dimethylphenoxy)-N-[(2-hydroxy-4-methylphenyl)methylideneamino]acetamide
CID 780702
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135876553
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135479489
2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135613874

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (CID 135644095) is 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is Cc1ccc(OCC(=O)N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The InChIKey is ZCRJTNDMMSGCEL-LSCVHKIXSA-N. The full InChI is InChI=1S/C17H16N4O7/c1-10-3-4-15(11(2)5-10)28-9-16(22)19-18-8-12-6-13(20(24)25)7-14(17(12)23)21(26)27/h3-8,23H,9H2,1-2H3,(H,19,22)/b18-8-.
What are the key properties of 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide has a molecular weight of 388.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135644095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).