N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide

C16H13Cl2N3O5 — CID 135811597

IUPACN-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESC/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H13Cl2N3O5/c1-9(11-6-10(17)7-12(18)16(11)23)19-20-15(22)8-26-14-5-3-2-4-13(14)21(24)25/h2-7,23H,8H2,1H3,(H,20,22)/b19-9+
InChIKeyNNXWNLCBKPENNL-DJKKODMXSA-N
MW398.20 g/mol
LogP3.53
Rot. Bonds6

About N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide

N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide (PubChem CID 135811597) has the molecular formula C16H13Cl2N3O5 and a molecular weight of 398.20 g/mol. Its IUPAC name is N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide
PubChem CID135811597
Molecular FormulaC16H13Cl2N3O5
Molecular Weight398.20 g/mol
Exact Mass397.02
IUPAC NameN-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESC/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H13Cl2N3O5/c1-9(11-6-10(17)7-12(18)16(11)23)19-20-15(22)8-26-14-5-3-2-4-13(14)21(24)25/h2-7,23H,8H2,1H3,(H,20,22)/b19-9+
InChIKeyNNXWNLCBKPENNL-DJKKODMXSA-N
XLogP3.53
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.53
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-(2-nitrophenoxy)-N-[(Z)-1-(2,4,5-trimethylphenyl)ethylideneamino]acetamide
CID 9466938
N-[(Z)-1-(2-methylphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 9466904
2-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]acetamide
CID 9317103
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4258714
2-(2-nitrophenoxy)-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]acetamide
CID 7571540
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 9467197
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]acetamide
CID 9316714
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4155811
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1104437
N-[(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1381839
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7761399
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6899811

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide (CID 135811597) is N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide is C/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide?
The InChIKey is NNXWNLCBKPENNL-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13Cl2N3O5/c1-9(11-6-10(17)7-12(18)16(11)23)19-20-15(22)8-26-14-5-3-2-4-13(14)21(24)25/h2-7,23H,8H2,1H3,(H,20,22)/b19-9+.
What are the key properties of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide?
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide has a molecular weight of 398.20 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 135811597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).