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

C14H13N3O8 — CID 139076388

IUPAC3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate
SMILESO.O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H11N3O7.H2O/c18-10-2-1-9(17(23)24)3-8(10)6-15-16-14(22)7-4-11(19)13(21)12(20)5-7;/h1-6,18-21H,(H,16,22);1H2/b15-6+;
InChIKeyXIYLGFMTUZTMEE-AWXXIEIHSA-N
MW351.27 g/mol
LogP0.36
Rot. Bonds4

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

3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate (PubChem CID 139076388) has the molecular formula C14H13N3O8 and a molecular weight of 351.27 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate
PubChem CID139076388
Molecular FormulaC14H13N3O8
Molecular Weight351.27 g/mol
Exact Mass351.07
IUPAC Name3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate
SMILESO.O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H11N3O7.H2O/c18-10-2-1-9(17(23)24)3-8(10)6-15-16-14(22)7-4-11(19)13(21)12(20)5-7;/h1-6,18-21H,(H,16,22);1H2/b15-6+;
InChIKeyXIYLGFMTUZTMEE-AWXXIEIHSA-N
XLogP0.36
TPSA197.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 50.36
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'}

Analyze 3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pkumdl-WQ-2101
CID 135403154
4-hydroxy-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 137211259
Neuraminidase-IN-1
CID 154585120
N'-(2,4-Dihydroxybenzylidene)-4-nitrobenzohydrazide
CID 135421778
3,4,5-Trimethoxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 6861410
2,4-Dihydroxy-N'-(2-nitrobenzylidene)benzohydrazide
CID 5332442
3,4,5-trihydroxy-N'-[(1Z)-1-(4-nitrophenyl)ethylidene]benzohydrazide
CID 6009770
N-(2-(4-nitrophenyl)-1-{[2-(2,3,4-trihydroxybenzylidene)hydrazino]carbonyl}vinyl)benzamide
CID 135446674
N'-[(1E)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-nitrobenzohydrazide
CID 135472787
3,4-dihydroxy-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135403140
4-hydroxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 5717228
2,4-Dihydroxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 5331493

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate?
The IUPAC name of 3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate (CID 139076388) is 3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate.
What is the SMILES notation for 3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate?
The canonical SMILES for 3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate is O.O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate?
The InChIKey is XIYLGFMTUZTMEE-AWXXIEIHSA-N. The full InChI is InChI=1S/C14H11N3O7.H2O/c18-10-2-1-9(17(23)24)3-8(10)6-15-16-14(22)7-4-11(19)13(21)12(20)5-7;/h1-6,18-21H,(H,16,22);1H2/b15-6+;.
What are the key properties of 3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate?
3,4,5-trihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate has a molecular weight of 351.27 g/mol, XLogP of 0.36, 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-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide;hydrate is sourced from PubChem (CID 139076388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).