N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide

C15H12N4O7 — CID 136882202

IUPACN-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide
SMILESO=C(N/N=C/c1cc(O)c(O)c(O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O7/c20-11-4-8(5-12(21)13(11)22)7-16-18-15(24)14(23)17-9-2-1-3-10(6-9)19(25)26/h1-7,20-22H,(H,17,23)(H,18,24)/b16-7+
InChIKeyWLMOQQYMZVIMHV-FRKPEAEDSA-N
MW360.28 g/mol
LogP0.80
Rot. Bonds4

About N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide

N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide (PubChem CID 136882202) has the molecular formula C15H12N4O7 and a molecular weight of 360.28 g/mol. Its IUPAC name is N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide
PubChem CID136882202
Molecular FormulaC15H12N4O7
Molecular Weight360.28 g/mol
Exact Mass360.07
IUPAC NameN-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide
SMILESO=C(N/N=C/c1cc(O)c(O)c(O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O7/c20-11-4-8(5-12(21)13(11)22)7-16-18-15(24)14(23)17-9-2-1-3-10(6-9)19(25)26/h1-7,20-22H,(H,17,23)(H,18,24)/b16-7+
InChIKeyWLMOQQYMZVIMHV-FRKPEAEDSA-N
XLogP0.80
TPSA174.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide (CID 136882202) is N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide is O=C(N/N=C/c1cc(O)c(O)c(O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide?
The InChIKey is WLMOQQYMZVIMHV-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H12N4O7/c20-11-4-8(5-12(21)13(11)22)7-16-18-15(24)14(23)17-9-2-1-3-10(6-9)19(25)26/h1-7,20-22H,(H,17,23)(H,18,24)/b16-7+.
What are the key properties of N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide?
N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide has a molecular weight of 360.28 g/mol, XLogP of 0.80, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-N'-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 136882202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).