N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C17H15N3O7 — CID 137180690

IUPACN-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15N3O7/c1-2-25-15-6-10(5-12(16(15)21)20(23)24)8-18-19-17(22)11-3-4-13-14(7-11)27-9-26-13/h3-8,21H,2,9H2,1H3,(H,19,22)/b18-8-
InChIKeyRCSAHMYHYBYFRJ-LSCVHKIXSA-N
MW373.32 g/mol
LogP2.19
Rot. Bonds6

About N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 137180690) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID137180690
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC NameN-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15N3O7/c1-2-25-15-6-10(5-12(16(15)21)20(23)24)8-18-19-17(22)11-3-4-13-14(7-11)27-9-26-13/h3-8,21H,2,9H2,1H3,(H,19,22)/b18-8-
InChIKeyRCSAHMYHYBYFRJ-LSCVHKIXSA-N
XLogP2.19
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3099708
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135562273
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135420141
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136758877
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4127699
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 137180690) is N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RCSAHMYHYBYFRJ-LSCVHKIXSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-2-25-15-6-10(5-12(16(15)21)20(23)24)8-18-19-17(22)11-3-4-13-14(7-11)27-9-26-13/h3-8,21H,2,9H2,1H3,(H,19,22)/b18-8-.
What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 373.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 137180690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).