N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide

C17H15N3O6 — CID 126104489

IUPACN-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
SMILESCCOc1cc2c(cc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C17H15N3O6/c1-2-24-14-8-16-15(25-10-26-16)7-12(14)9-18-19-17(21)11-4-3-5-13(6-11)20(22)23/h3-9H,2,10H2,1H3,(H,19,21)/b18-9+
InChIKeyPRDMDOADKZWIJT-GIJQJNRQSA-N
MW357.32 g/mol
LogP2.49
Rot. Bonds6

About N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide

N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 126104489) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
PubChem CID126104489
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC NameN-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
SMILESCCOc1cc2c(cc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C17H15N3O6/c1-2-24-14-8-16-15(25-10-26-16)7-12(14)9-18-19-17(21)11-4-3-5-13(6-11)20(22)23/h3-9H,2,10H2,1H3,(H,19,21)/b18-9+
InChIKeyPRDMDOADKZWIJT-GIJQJNRQSA-N
XLogP2.49
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3099708
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4661039
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506678
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide (CID 126104489) is N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide is CCOc1cc2c(cc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)OCO2.
What is the InChIKey of N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is PRDMDOADKZWIJT-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-2-24-14-8-16-15(25-10-26-16)7-12(14)9-18-19-17(21)11-4-3-5-13(6-11)20(22)23/h3-9H,2,10H2,1H3,(H,19,21)/b18-9+.
What are the key properties of N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 357.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126104489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).