N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide

C16H13N5O10 — CID 3340138

IUPACN-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
SMILESCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCC(=O)NN=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H13N5O10/c1-30-13-6-10(19(24)25)5-12(21(28)29)16(13)31-8-14(22)18-17-7-9-3-2-4-11(15(9)23)20(26)27/h2-7,23H,8H2,1H3,(H,18,22)
InChIKeyWAZRUXVCTREKGM-UHFFFAOYSA-N
MW435.31 g/mol
LogP1.65
Rot. Bonds9

About N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide

N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide (PubChem CID 3340138) has the molecular formula C16H13N5O10 and a molecular weight of 435.31 g/mol. Its IUPAC name is N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
PubChem CID3340138
Molecular FormulaC16H13N5O10
Molecular Weight435.31 g/mol
Exact Mass435.07
IUPAC NameN-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
SMILESCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCC(=O)NN=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H13N5O10/c1-30-13-6-10(19(24)25)5-12(21(28)29)16(13)31-8-14(22)18-17-7-9-3-2-4-11(15(9)23)20(26)27/h2-7,23H,8H2,1H3,(H,18,22)
InChIKeyWAZRUXVCTREKGM-UHFFFAOYSA-N
XLogP1.65
TPSA209.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 136720692
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 136720690
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135884101
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135938810
2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1381696
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 135827890
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212
2-(2-chlorophenoxy)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 4006296
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
2-(2-ethoxyphenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6044087
2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135644095

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide?
The IUPAC name of N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide (CID 3340138) is N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide.
What is the SMILES notation for N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide?
The canonical SMILES for N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide is COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCC(=O)NN=Cc1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide?
The InChIKey is WAZRUXVCTREKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O10/c1-30-13-6-10(19(24)25)5-12(21(28)29)16(13)31-8-14(22)18-17-7-9-3-2-4-11(15(9)23)20(26)27/h2-7,23H,8H2,1H3,(H,18,22).
What are the key properties of N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide?
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide has a molecular weight of 435.31 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide is sourced from PubChem (CID 3340138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).