N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide

C16H14N4O8 — CID 136998808

IUPACN,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)C(=O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H14N4O8/c21-9-3-1-7(11(23)13(9)25)5-17-19-15(27)16(28)20-18-6-8-2-4-10(22)14(26)12(8)24/h1-6,21-26H,(H,19,27)(H,20,28)/b17-5+,18-6+
InChIKeySOXWNBGIWHINGQ-QJZPKIEXSA-N
MW390.31 g/mol
LogP-0.48
Rot. Bonds4

About N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide

N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide (PubChem CID 136998808) has the molecular formula C16H14N4O8 and a molecular weight of 390.31 g/mol. Its IUPAC name is N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide
PubChem CID136998808
Molecular FormulaC16H14N4O8
Molecular Weight390.31 g/mol
Exact Mass390.08
IUPAC NameN,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)C(=O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H14N4O8/c21-9-3-1-7(11(23)13(9)25)5-17-19-15(27)16(28)20-18-6-8-2-4-10(22)14(26)12(8)24/h1-6,21-26H,(H,19,27)(H,20,28)/b17-5+,18-6+
InChIKeySOXWNBGIWHINGQ-QJZPKIEXSA-N
XLogP-0.48
TPSA204.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide?
The IUPAC name of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide (CID 136998808) is N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide is O=C(N/N=C/c1ccc(O)c(O)c1O)C(=O)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide?
The InChIKey is SOXWNBGIWHINGQ-QJZPKIEXSA-N. The full InChI is InChI=1S/C16H14N4O8/c21-9-3-1-7(11(23)13(9)25)5-17-19-15(27)16(28)20-18-6-8-2-4-10(22)14(26)12(8)24/h1-6,21-26H,(H,19,27)(H,20,28)/b17-5+,18-6+.
What are the key properties of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide?
N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide has a molecular weight of 390.31 g/mol, XLogP of -0.48, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 136998808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).