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

C17H16ClN3O5 — CID 135938810

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C\c2cccc([N+](=O)[O-])c2O)cc(C)c1Cl
InChIInChI=1S/C17H16ClN3O5/c1-10-6-13(7-11(2)16(10)18)26-9-15(22)20-19-8-12-4-3-5-14(17(12)23)21(24)25/h3-8,23H,9H2,1-2H3,(H,20,22)/b19-8-
InChIKeyRTXHRDKDQPNCIC-UWVJOHFNSA-N
MW377.78 g/mol
LogP3.10
Rot. Bonds6

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

2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 135938810) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
PubChem CID135938810
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C\c2cccc([N+](=O)[O-])c2O)cc(C)c1Cl
InChIInChI=1S/C17H16ClN3O5/c1-10-6-13(7-11(2)16(10)18)26-9-15(22)20-19-8-12-4-3-5-14(17(12)23)21(24)25/h3-8,23H,9H2,1-2H3,(H,20,22)/b19-8-
InChIKeyRTXHRDKDQPNCIC-UWVJOHFNSA-N
XLogP3.10
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(4-chloro-3,5-dimethylphenoxy)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 917786
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136661557
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-methylphenyl)methylideneamino]acetamide
CID 5419126
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 5230409
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135884101
2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966519
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 135644017
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 40520553
2-(3-chlorophenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 7039264
2-(4-chloro-2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 766399
2-(4-chloro-3,5-dimethylphenoxy)-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 917797
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 3340138

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (CID 135938810) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)N/N=C\c2cccc([N+](=O)[O-])c2O)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is RTXHRDKDQPNCIC-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-10-6-13(7-11(2)16(10)18)26-9-15(22)20-19-8-12-4-3-5-14(17(12)23)21(24)25/h3-8,23H,9H2,1-2H3,(H,20,22)/b19-8-.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 377.78 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135938810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).