3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

C14H11N3O7 — CID 4863381

IUPAC3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H11N3O7/c18-10-4-8(5-11(19)13(10)21)14(22)16-15-6-7-2-1-3-9(12(7)20)17(23)24/h1-6,18-21H,(H,16,22)
InChIKeyOYTHYAAUUMPLGC-UHFFFAOYSA-N
MW333.26 g/mol
LogP1.18
Rot. Bonds4

About 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 4863381) has the molecular formula C14H11N3O7 and a molecular weight of 333.26 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID4863381
Molecular FormulaC14H11N3O7
Molecular Weight333.26 g/mol
Exact Mass333.06
IUPAC Name3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H11N3O7/c18-10-4-8(5-11(19)13(10)21)14(22)16-15-6-7-2-1-3-9(12(7)20)17(23)24/h1-6,18-21H,(H,16,22)
InChIKeyOYTHYAAUUMPLGC-UHFFFAOYSA-N
XLogP1.18
TPSA165.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 137076595
3-bromo-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135905938
3-fluoro-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 3759979
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137076513
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-2-carboxamide
CID 3707808
2-hydroxy-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 135642279
1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
CID 137076602
3-iodo-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332346
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 4863381) is 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is O=C(NN=Cc1cccc([N+](=O)[O-])c1O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is OYTHYAAUUMPLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O7/c18-10-4-8(5-11(19)13(10)21)14(22)16-15-6-7-2-1-3-9(12(7)20)17(23)24/h1-6,18-21H,(H,16,22).
What are the key properties of 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 333.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 4863381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).