3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide

C15H13N3O6 — CID 6009770

IUPAC3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6/c1-8(9-2-4-11(5-3-9)18(23)24)16-17-15(22)10-6-12(19)14(21)13(20)7-10/h2-7,19-21H,1H3,(H,17,22)/b16-8-
InChIKeyHYFNZMWEZPPLLE-PXNMLYILSA-N
MW331.28 g/mol
LogP1.87
Rot. Bonds4

About 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide

3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide (PubChem CID 6009770) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
PubChem CID6009770
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6/c1-8(9-2-4-11(5-3-9)18(23)24)16-17-15(22)10-6-12(19)14(21)13(20)7-10/h2-7,19-21H,1H3,(H,17,22)/b16-8-
InChIKeyHYFNZMWEZPPLLE-PXNMLYILSA-N
XLogP1.87
TPSA145.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide (CID 6009770) is 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide is C/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide?
The InChIKey is HYFNZMWEZPPLLE-PXNMLYILSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-8(9-2-4-11(5-3-9)18(23)24)16-17-15(22)10-6-12(19)14(21)13(20)7-10/h2-7,19-21H,1H3,(H,17,22)/b16-8-.
What are the key properties of 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide?
3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide has a molecular weight of 331.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 6009770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).